Michael L. Klein
#30,344
Most Influential Person Now
American chemist
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Chemistry
Michael L. Klein's Degrees
- PhD Chemistry University of California, Berkeley
- Bachelors Chemistry University of California, Berkeley
Why Is Michael L. Klein Influential?
(Suggest an Edit or Addition)According to Wikipedia, Michael Lawrence Klein is Laura H. Carnell Professor of Science and director of the Institute for Computational Molecular Science in the college of science and technology at Temple University in Philadelphia, US. He was previously the Hepburn Professor of Physical Science in the Center for Molecular Modeling at the University of Pennsylvania. Currently, he serves as the dean of the college of science and technology and has since 2013.
Michael L. Klein's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Comparison of simple potential functions for simulating liquid water (1983) (29979)
- Constant pressure molecular dynamics algorithms (1994) (3867)
- Nosé-Hoover chains : the canonical ensemble via continuous dynamics (1992) (3438)
- Constant pressure molecular dynamics for molecular systems (1983) (2310)
- Explicit reversible integrators for extended systems dynamics (1996) (1291)
- Rare gas solids (1976) (649)
- Using collective variables to drive molecular dynamics simulations (2013) (599)
- Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional. (2016) (578)
- Self-Assembly of Janus Dendrimers into Uniform Dendrimersomes and Other Complex Architectures (2010) (570)
- On the Quantum Nature of the Shared Proton in Hydrogen Bonds (1997) (539)
- De novo design of antimicrobial polymers, foldamers, and small molecules: from discovery to practical applications. (2010) (447)
- A Coarse Grain Model for Phospholipid Simulations (2001) (445)
- A polarizable model for water using distributed charge sites (1988) (395)
- Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals (1993) (393)
- De novo design of biomimetic antimicrobial polymers (2002) (385)
- Probing the structure of DNA-carbon nanotube hybrids with molecular dynamics. (2007) (355)
- Molecular model for aqueous ferrous–ferric electron transfer (1988) (350)
- TOPICAL REVIEW: Coarse grain models and the computer simulation of soft materials (2004) (348)
- FROM MOLECULES TO MATERIALS : CURRENT TRENDS AND FUTURE DIRECTIONS (1998) (338)
- Large-Scale Molecular Dynamics Simulations of Self-Assembling Systems (2008) (336)
- Emerging Applications of Polymersomes in Delivery: from Molecular Dynamics to Shrinkage of Tumors. (2007) (334)
- Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables. (2010) (330)
- Molecular-dynamics simulation of aqueous mixtures : methanol, acetone, and ammonia (1990) (321)
- Intermolecular potential functions and the properties of water (1982) (320)
- Simulation of a monolayer of alkyl thiol chains (1989) (301)
- Self-assembly and properties of diblock copolymers by coarse-grain molecular dynamics (2004) (299)
- Shrinkage of a rapidly growing tumor by drug-loaded polymersomes: pH-triggered release through copolymer degradation. (2006) (297)
- Ab initio theory and modeling of water (2017) (281)
- Metadynamics as a tool for exploring free energy landscapes of chemical reactions. (2006) (276)
- Liquid Water from First Principles: Investigation of Different Sampling Approaches (2004) (275)
- Efficient and general algorithms for path integral Car–Parrinello molecular dynamics (1996) (269)
- Effective pair potentials and the properties of water (1989) (266)
- Understanding nature's design for a nanosyringe. (2004) (261)
- Second-order elastic constants of a solid under stress (1965) (252)
- X-ray Diffraction and Computation Yield the Structure of Alkanethiols on Gold(111) (2008) (246)
- Hydrogen bonding in water. (2003) (241)
- Zwitterionic lipid assemblies: molecular dynamics studies of monolayers, bilayers, and vesicles using a new coarse grain force field. (2010) (221)
- Structure and mechanism of proton transport through the transmembrane tetrameric M2 protein bundle of the influenza A virus (2010) (217)
- A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions. (2005) (212)
- Pairwise additive effective potentials for nitrogen (1980) (205)
- Coarse-grained molecular modeling of non-ionic surfactant self-assembly (2008) (199)
- Nontoxic membrane-active antimicrobial arylamide oligomers. (2004) (190)
- Nanoscale organization in room temperature ionic liquids: a coarse grained molecular dynamics simulation study. (2007) (176)
- Simulations of Phospholipids Using a Coarse Grain Model (2001) (173)
- Dissipative particle dynamics simulations of polymersomes. (2005) (172)
- Constant pressure and temperature molecular dynamics simulation of a fully hydrated liquid crystal phase dipalmitoylphosphatidylcholine bilayer. (1995) (170)
- Influence of a knot on the strength of a polymer strand (1999) (169)
- Atomic-scale molecular dynamics simulations of lipid membranes (1997) (167)
- An emerging consensus on voltage-dependent gating from computational modeling and molecular dynamics simulations (2012) (167)
- Molecular dynamics study of the self-assembled monolayer composed of S(CH2)14CH3 molecules using an all-atoms model (1994) (166)
- Constant-pressure molecular dynamics investigation of cholesterol effects in a dipalmitoylphosphatidylcholine bilayer. (1998) (165)
- Discrimination of methylcytosine from hydroxymethylcytosine in DNA molecules. (2011) (163)
- Effect of Intercalated Metals on the Electrocatalytic Activity of 1T-MoS2 for the Hydrogen Evolution Reaction (2018) (161)
- Computer simulation studies of model biological membranes. (2002) (159)
- Free energy landscape of a DNA-carbon nanotube hybrid using replica exchange molecular dynamics. (2009) (156)
- A study of solid and liquid carbon tetrafluoride using the constant pressure molecular dynamics technique (1983) (156)
- Intermediate states of the Kv1.2 voltage sensor from atomistic molecular dynamics simulations (2011) (154)
- Embedded cholesterol in the nicotinic acetylcholine receptor (2008) (154)
- Ab Initio Molecular Dynamics Simulations (1996) (153)
- Hydration structure of salt solutions from ab initio molecular dynamics. (2013) (150)
- Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular Dynamics. (2007) (147)
- An Ewald summation method for planar surfaces and interfaces (1992) (140)
- Hydrogen Bonding Structure and Dynamics of Water at the Dimyristoylphosphatidylcholine Lipid Bilayer Surface from a Molecular Dynamics Simulation (2004) (133)
- Molecular dynamics simulation of the effects of temperature on a dense monolayer of long‐chain molecules (1990) (131)
- Modelling room temperature ionic liquids. (2008) (129)
- Molecular dynamics studies of ice Ic and the structure I clathrate hydrate of methane (1983) (129)
- An ab initio study of water molecules in the bromide ion solvation shell (2002) (126)
- Molecular dynamics simulation directed rational design of inhibitors targeting drug-resistant mutants of influenza A virus M2. (2011) (125)
- Molecular dynamics investigation of the structure of a fully hydrated gel-phase dipalmitoylphosphatidylcholine bilayer. (1996) (124)
- Molecular dynamics simulations of a protein in the canonical ensemble (1993) (123)
- Modified nonequilibrium molecular dynamics for fluid flows with energy conservation (1997) (123)
- Structural properties of a highly polyunsaturated lipid bilayer from molecular dynamics simulations. (2001) (122)
- Self-assembly of amphiphilic Janus dendrimers into uniform onion-like dendrimersomes with predictable size and number of bilayers (2014) (121)
- Molecular dynamics study of a sodium octanoate micelle in aqueous solution (1988) (120)
- Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics (2014) (120)
- Membrane Protein Structure, Function, and Dynamics: a Perspective from Experiments and Theory (2015) (119)
- Catalytic metal ions and enzymatic processing of DNA and RNA. (2015) (118)
- Phosphodiester cleavage in ribonuclease H occurs via an associative two-metal-aided catalytic mechanism. (2008) (118)
- Protonated clathrate cages enclosing neutral water molecules: (H+)(H2O)21 and (H+)(H2O)28. (2005) (114)
- Dynamical properties of a hydrated lipid bilayer from a multinanosecond molecular dynamics simulation. (2001) (114)
- Molecular dynamics calculations suggest a conduction mechanism for the M2 proton channel from influenza A virus (2009) (113)
- Modeling the orientational ordering transition in solid fullerene (C60) (1992) (113)
- Localization and mobility of benzene in sodium-Y zeolite by molecular dynamics calculations (1989) (113)
- Molecular dynamics calculations for the liquid and cubic plastic crystal phases of carbon tetrachloride (1982) (113)
- Multiple binding sites for the general anesthetic isoflurane identified in the nicotinic acetylcholine receptor transmembrane domain (2010) (112)
- Understanding TRPV1 activation by ligands: Insights from the binding modes of capsaicin and resiniferatoxin (2015) (112)
- The nature of DNA-base-carbon-nanotube interactions. (2010) (110)
- Aggregation-volume-bias Monte Carlo simulations of vapor-liquid nucleation barriers for Lennard-Jonesium (2001) (109)
- A Transferable Coarse Grain Non-bonded Interaction Model For Amino Acids. (2009) (108)
- Effect of Interlayer Spacing on the Activity of Layered Manganese Oxide Bilayer Catalysts for the Oxygen Evolution Reaction. (2017) (108)
- Structural relaxation and dynamical correlations in a molten state near the liquid–glass transition: A molecular dynamics study (1990) (107)
- Self-assembly of coarse-grained ionic surfactants accelerated by graphics processing units (2012) (104)
- Calculation of Infrared Intensities by the CNDO Method (1967) (103)
- Computer simulation studies of the structure I clathrate hydrates of methane, tetrafluoromethane, cyclopropane, and ethylene oxide (1984) (103)
- Nickel Confined in the Interlayer Region of Birnessite: an Active Electrocatalyst for Water Oxidation. (2016) (102)
- Disorder in the pseudohexagonal rotator phase of n-alkanes: molecular-dynamics calculations for tricosane (1989) (101)
- Computer simulation of muonium in water (1984) (101)
- A coarse grain model for n-alkanes parameterized from surface tension data (2003) (100)
- Structure of water at charged interfaces: a molecular dynamics study. (2014) (100)
- Quantum Nuclear ab Initio Molecular Dynamics Study of Water Wires (1998) (100)
- Distribution of halothane in a dipalmitoylphosphatidylcholine bilayer from molecular dynamics calculations. (2000) (100)
- Molecular dynamics studies of the structure of water at high temperatures and density (1981) (99)
- Computer simulation studies of self-assembling macromolecules. (2012) (98)
- Solvent polarization and hydration of the chlorine anion (1990) (96)
- Polytypism and the vibrational properties of PbI2 (1979) (93)
- Mimicking biological membranes with programmable glycan ligands self-assembled from amphiphilic Janus glycodendrimers. (2014) (91)
- Diabatic free energy curves and coordination fluctuations for the aqueous Ag+Ag2+ redox couple: a biased Born-Oppenheimer molecular dynamics investigation. (2006) (90)
- Computational studies of room temperature ionic liquid-water mixtures. (2011) (90)
- Computer simulation studies of biomembranes using a coarse grain model (2002) (89)
- Discovery of novel dual inhibitors of the wild-type and the most prevalent drug-resistant mutant, S31N, of the M2 proton channel from influenza A virus. (2013) (89)
- Solvation structure and mobility mechanism of OH-: A car-parrinello molecular dynamics investigation of alkaline solutions (2002) (88)
- Calculation of the shear viscosity of decane using a reversible multiple time‐step algorithm (1995) (87)
- An ab initio path integral molecular dynamics study of double proton transfer in the formic acid dimer (1998) (86)
- Ab initio molecular dynamics study of proton transfer in a polyglycine analog of the ion channel gramicidin A. (1996) (86)
- Dissecting molecular aspects of cell interactions using glycodendrimersomes with programmable glycan presentation and engineered human lectins. (2015) (86)
- High-resolution structures of the M2 channel from influenza A virus reveal dynamic pathways for proton stabilization and transduction (2015) (85)
- Effects of anesthetics on the structure of a phospholipid bilayer: molecular dynamics investigation of halothane in the hydrated liquid crystal phase of dipalmitoylphosphatidylcholine. (1998) (83)
- Collective tilt behavior in dense, substrate-supported monolayers of long-chain molecules : a molecular dynamics study (1990) (83)
- Characterization of nonbiological antimicrobial polymers in aqueous solution and at water-lipid interfaces from all-atom molecular dynamics. (2006) (82)
- Direct Gibbs Ensemble Monte Carlo Simulations for Solid−Vapor Phase Equilibria: Applications to Lennard−Jonesium and Carbon Dioxide (2001) (82)
- Simulation of a sodium dodecylsulfate micelle in aqueous solution (1990) (82)
- Unfolding a linker between helical repeats. (2005) (82)
- Molecular Dynamics Study of a Lipid−DNA Complex (1999) (81)
- Molecular dynamics simulation of an aqueous sodium octanoate micelle using polarizable surfactant molecules (1993) (81)
- Lipid bilayer perturbations around a transmembrane nanotube: a coarse grain molecular dynamics study. (2005) (81)
- Translational and rotational disorder in solid n‐alkanes: Constant temperature–constant pressure molecular dynamics calculations using infinitely long flexible chains (1986) (81)
- Electrostatic interactions in a neutral model phospholipid bilayer by molecular dynamics simulations (2002) (80)
- Structure of protonated water clusters: low-energy structures and finite temperature behavior. (2005) (80)
- A molecular dynamics study of methane in zeolite NaY (1988) (79)
- Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions. (2005) (79)
- Molecular dynamics simulation of a synthetic ion channel. (1998) (78)
- Molecular dynamics investigations of self-assembled monolayers (1991) (78)
- The effects of pressure on structural and dynamical properties of associated liquids: Molecular dynamics calculations for the extended simple point charge model of water (1997) (77)
- Molecular Dynamics Simulation of Tetradecyltrimethylammonium Bromide Monolayers at the Air/Water Interface (1995) (76)
- Glycodendrimersomes from Sequence-Defined Janus Glycodendrimers Reveal High Activity and Sensor Capacity for the Agglutination by Natural Variants of Human Lectins. (2015) (76)
- Neon interatomic potentials from scattering data and crystalline properties (1973) (75)
- Biomimetic facially amphiphilic antibacterial oligomers with conformationally stiff backbones. (2006) (75)
- Simulation of Diblock Copolymer Self-Assembly, Using a Coarse-Grain Model (2004) (75)
- Polarization effects and charge transfer in the KcsA potassium channel. (2006) (75)
- Gating pore currents and the resting state of Nav1.4 voltage sensor domains (2012) (74)
- Why does hydronium diffuse faster than hydroxide in liquid water (2016) (74)
- Structure and dynamics of associated molecular systems. I. Computer simulation of liquid hydrogen fluoride (1979) (74)
- The M2 channel of influenza A virus: a molecular dynamics study (1998) (73)
- An Improved Self-Consistent Phonon Approximation (1968) (73)
- Flipping in the Pore: Discovery of Dual Inhibitors That Bind in Different Orientations to the Wild-Type versus the Amantadine-Resistant S31N Mutant of the Influenza A Virus M2 Proton Channel (2014) (73)
- Role of zinc content on the catalytic efficiency of B1 metallo beta-lactamases. (2007) (73)
- Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer (2018) (73)
- Structure of Hydrophilic Self-Assembled Monolayers: A Combined Scanning Tunneling Microscopy and Computer Simulation Study (1994) (72)
- Molecular dynamics simulations of surfactant self-organization at a solid-liquid interface. (2006) (72)
- Optimization of a distributed Gaussian basis set using simulated annealing: Application to the adiabatic dynamics of the solvated electron (1988) (71)
- Transmembrane orientation and possible role of the fusogenic peptide from parainfluenza virus 5 (PIV5) in promoting fusion (2011) (71)
- Solute-solvent charge transfer in aqueous solution. (2005) (70)
- A Unitary Anesthetic Binding Site at High Resolution* (2009) (70)
- Key roles for chain flexibility in block copolymer membranes that contain pores or make tubes. (2005) (70)
- Perspective on the reactions between F- and CH3CH2F: the free energy landscape of the E2 and SN2 reaction channels. (2005) (70)
- Micellization Studied by GPU-Accelerated Coarse-Grained Molecular Dynamics. (2011) (69)
- Vibrational predissociation spectra and hydrogen-bond topologies of H+(H2O)9-11. (2005) (69)
- United-atom acyl chains for CHARMM phospholipids. (2008) (69)
- Molecular dynamics simulations of solid buckminsterfullerenes (1991) (69)
- Towards an Understanding of Complex Biological Membranes from Atomistic Molecular Dynamics Simulations (2002) (68)
- Shape fluctuations in ionic micelles (1989) (67)
- Exploring Volatile General Anesthetic Binding to a Closed Membrane-Bound Bacterial Voltage-Gated Sodium Channel via Computation (2013) (67)
- A minimum free energy reaction path for the E2 reaction between fluoro ethane and a fluoride ion. (2004) (66)
- First-principles study of aqueous hydroxide solutions. (2002) (66)
- Path‐integral Monte Carlo studies of para‐hydrogen clusters (1992) (66)
- Onion-like glycodendrimersomes from sequence-defined Janus glycodendrimers and influence of architecture on reactivity to a lectin (2016) (66)
- Centroid path integral molecular dynamics simulation of lithium para-hydrogen clusters (1997) (65)
- Molecular Dynamics Simulations of a Calcium Carbonate/Calcium Sulfonate Reverse Micelle† (1996) (65)
- Lattice dynamics with three-body forces: solid Xe and Kr (1976) (65)
- Structural Transformations in Solid Nitrogen at High Pressure (1983) (65)
- Shear viscosity of polar fluids: Molecular dynamics calculations of water (1996) (64)
- Second-order elastic constants for the Lennard-Jones solid (1984) (64)
- Intermolecular potentials for ammonia based on SCF–MO calculations (1981) (64)
- A simple intermolecular potential for liquid ammonia (1984) (64)
- Structure and dynamics of carbon dioxide clusters: a molecular dynamics study (1989) (64)
- Ionic solvation in nonaqueous solvents: the structure of lithium ion and chloride in methanol, ammonia, and methylamine (1987) (63)
- Partitioning of anesthetics into a lipid bilayer and their interaction with membrane-bound peptide bundles. (2006) (63)
- Unraveling functional significance of natural variations of a human galectin by glycodendrimersomes with programmable glycan surface (2015) (63)
- Coarse-grained force field for ionic surfactants (2011) (62)
- Conformational changes and gating at the selectivity filter of potassium channels. (2008) (62)
- STRUCTURAL STUDY OF (H2O)20 AND (H2O)21H+ USING DENSITY FUNCTIONAL METHODS (1994) (62)
- General Anesthetics Predicted to Block the GLIC Pore with Micromolar Affinity (2012) (62)
- Study of electron solvation in liquid ammonia using quantum path integral Monte Carlo calculations (1985) (61)
- Critical residues involved in FMN binding and catalytic activity in cytochrome P450BM-3. (1993) (61)
- Surfactant Aggregation at a Hydrophobic Surface (1998) (61)
- Exploring functional pairing between surface glycoconjugates and human galectins using programmable glycodendrimersomes (2018) (60)
- Pore waters regulate ion permeation in a calcium release-activated calcium channel (2013) (60)
- The design and evaluation of heparin-binding foldamers. (2005) (60)
- Inert gases : potentials, dynamics, and energy transfer in doped crystals (1984) (59)
- Probing Membrane Insertion Activity of Antimicrobial Polymers via Coarse-grain Molecular Dynamics. (2006) (59)
- Exploration of the structural features defining the conduction properties of a synthetic ion channel. (1999) (59)
- Molecular dynamics studies of cation aggregation in the room temperature ionic liquid [C10mim][Br] in aqueous solution. (2009) (58)
- First principles effective electronic couplings for hole transfer in natural and size-expanded DNA. (2009) (58)
- Curvature-driven molecular demixing in the budding and breakup of mixed component Worm-like Micelles. (2010) (58)
- Sodium Ion Binding Sites and Hydration in the Lumen of a Bacterial Ion Channel from Molecular Dynamics Simulations (2011) (58)
- Ab initio molecular dynamics study of hydrochloric acid in water (1994) (57)
- Simulation of the HIV‐1 Vpu transmembrane domain as a pentameric bundle (1998) (57)
- Peptide Hydrolysis in Thermolysin: Ab Initio QM/MM Investigation of the Glu143-Assisted Water Addition Mechanism. (2007) (57)
- Vapor-liquid interfacial properties of mutually saturated water/1-butanol solutions. (2002) (57)
- A molecular dynamics study of methanol near the liquid–glass transition (1992) (57)
- Frustrated Solvation Structures Can Enhance Electron Transfer Rates. (2015) (57)
- Evolutionary imprint of activation: The design principles of VSDs (2014) (57)
- An ab initio molecular orbital study of NaCN and KCN (1981) (57)
- Concentration effects of volatile anesthetics on the properties of model membranes: a coarse-grain approach. (2005) (56)
- Bioactive cell-like hybrids coassembled from (glyco)dendrimersomes with bacterial membranes (2016) (56)
- Nuclear quantum effects and hydrogen bonding in liquids. (2003) (56)
- Simulating vapor–liquid nucleation of n-alkanes (2002) (55)
- An intermolecular force model for (HF)2 (1978) (55)
- Exploring conformational states of the bacterial voltage-gated sodium channel NavAb via molecular dynamics simulations (2012) (55)
- Thermodynamic properties for a simple model of solid carbon dioxide: Monte Carlo, cell model, and quasiharmonic calculations (1974) (55)
- Gating pore currents are defects in common with two Nav1.5 mutations in patients with mixed arrhythmias and dilated cardiomyopathy (2015) (54)
- Modulation of a voltage-gated Na+ channel by sevoflurane involves multiple sites and distinct mechanisms (2014) (54)
- Conduction in a biological sodium selective channel. (2013) (54)
- Simulating vapor-liquid nucleation of water: A combined histogram-reweighting and aggregation-volume-bias Monte Carlo investigation for fixed-charge and polarizable models. (2005) (54)
- Short wavelength collective dynamics in phospholipid bilayers: a molecular dynamics study. (2001) (54)
- Coarse-grained potential models for phenyl-based molecules: I. Parametrization using experimental data. (2010) (53)
- Simulation of an excess electron in a hard sphere fluid (1985) (53)
- Deprotonation of a histidine residue in aqueous solution using constrained ab initio molecular dynamics. (2002) (53)
- Relative pKa values from first-principles molecular dynamics: the case of histidine deprotonation. (2006) (52)
- Equilibrium and non-equilibrium simulation studies of fluid alkanes in bulk and at interfaces (1996) (52)
- Exploring the gating mechanism in the ClC chloride channel via metadynamics. (2006) (51)
- Proton shuttles and phosphatase activity in soluble epoxide hydrolase. (2007) (51)
- Initial stages of aggregation in aqueous solutions of ionic liquids: molecular dynamics studies. (2009) (50)
- Molecular Dynamics Study of the Effect of Surfactant on a Biomembrane (2001) (50)
- Aqueous solutions of imidazolium ionic liquids: molecular dynamics studies (2009) (50)
- Elastic Constants and Phonon Dispersion Curves for Solid Argon near 0 °K (1970) (50)
- Anharmonic effects and the lattice dynamics of insulators (1971) (50)
- Understanding the effect of magnesium ion concentration on the catalytic activity of ribonuclease H through computation: does a third metal binding site modulate endonuclease catalysis? (2010) (50)
- Supramolecular polymerization of benzene-1,3,5-tricarboxamide: a molecular dynamics simulation study. (2014) (49)
- Raft registration across bilayers in a molecularly detailed model (2011) (49)
- An intermolecular potential for methane (1981) (49)
- Identification of a fluorescent general anesthetic, 1-aminoanthracene (2009) (49)
- Coarse-grained molecular dynamics study of membrane fusion: Curvature effects on free energy barriers along the stalk mechanism. (2015) (49)
- Design–functionality relationships for adhesion/growth-regulatory galectins (2019) (49)
- Free-energy landscape of ion-channel voltage-sensor–domain activation (2014) (49)
- Radial distribution function of liquid sodium (1973) (48)
- Dynamical properties of the structure I clathrate hydrate of xenona) (1983) (48)
- Molecular Dynamics Study of the Poly(oxyethylene) Surfactant C12E2 and Water (2000) (48)
- Path‐integral Monte Carlo study of a lithium impurity in para‐hydrogen: Clusters and the bulk liquid (1993) (48)
- The effect of proton disorder on the structure of ice-Ih: a theoretical study. (2005) (48)
- Molecular dynamics simulations of cholesterol-rich membranes using a coarse-grained force field for cyclic alkanes. (2015) (47)
- Initial response of the potassium channel voltage sensor to a transmembrane potential. (2009) (47)
- Decane under shear: A molecular dynamics study using reversible NVT‐SLLOD and NPT‐SLLOD algorithms (1995) (47)
- Reorganization free energies for long-range electron transfer in a porphyrin-binding four-helix bundle protein. (2006) (47)
- Comparative sequence analysis suggests a conserved gating mechanism for TRP channels (2015) (47)
- Structure and dynamics of model pore insertion into a membrane. (2005) (47)
- Transmembrane peptide-induced lipid sorting and mechanism of Lalpha-to-inverted phase transition using coarse-grain molecular dynamics. (2004) (47)
- Effect of sensor domain mutations on the properties of voltage-gated ion channels: molecular dynamics studies of the potassium channel Kv1.2. (2010) (46)
- Gemini surfactants at the air/water interface: a fully atomistic molecular dynamics study. (2006) (46)
- Molecular dynamics investigation of membrane-bound bundles of the channel-forming transmembrane domain of viral protein U from the human immunodeficiency virus HIV-1. (2002) (46)
- Constant pressure and temperature molecular-dynamics simulation of the hydrated diphytanolphosphatidylcholine lipid bilayer (1998) (46)
- Formamide hydrolysis in alkaline aqueous solution: insight from Ab initio metadynamics calculations. (2006) (46)
- Monte Carlo investigations of hexadecane films on a metal substrate (1995) (46)
- Orientational phases of classical quadrupoles on a triangular net (1979) (45)
- Modeling the charge distribution at metal sites in proteins for molecular dynamics simulations. (2007) (45)
- Atomistic simulation study of linear alkylbenzene sulfonates at the water/air interface. (2010) (45)
- Exploring the utility of coarse-grained water models for computational studies of interfacial systems (2010) (45)
- Determination of the Interatomic Potential of Krypton (1973) (45)
- Self-assembling cyclic peptides: molecular dynamics studies of dimers in polar and nonpolar solvents. (2006) (45)
- Nature of lithium trapping sites in the quantum solids para‐hydrogen and ortho‐deuterium (1993) (44)
- Molecular Dynamics Investigations of Lipid Langmuir Monolayers Using a Coarse-Grain Model (2003) (44)
- Intermolecular potentials and the properties of liquid and solid hydrogen sulphide (1989) (44)
- Membrane structural perturbations caused by anesthetics and nonimmobilizers: a molecular dynamics investigation. (2001) (44)
- Formation of Interconnected Aggregates in Aqueous Dicationic Ionic Liquid Solutions. (2010) (43)
- Quantum simulation studies of singlet and triplet bipolarons in liquid ammonia (1993) (43)
- Monte Carlo calculations for solid CO and N2 overlayers physisorbed on graphite (1985) (43)
- Structural and dynamic properties of lithium sulphate in its solid electrolyte form (1985) (42)
- Molecular dynamics simulation of the plastic phase of solid methane (1980) (42)
- Lattice vibrations of ices Ih, VIII, and IX (1984) (42)
- Molecular dynamics simulations of supported phospholipid/alkanethiol bilayers on a gold(111) surface. (1999) (41)
- Ab initio study of aqueous hydrochloric acid (1997) (41)
- Characterization of a Langmuir-Blodgett monolayer using molecular dynamics calculations (1988) (41)
- Dynamics of water molecules in the Br(-) solvation shell: an ab initio molecular dynamics study. (2001) (41)
- Simulating the nucleation of water/ethanol and water/n-nonane mixtures: mutual enhancement and two-pathway mechanism. (2003) (41)
- Thermoelastic properties of some cubic close-packed lattices (1965) (41)
- Temperature and concentration dependence of adsorption properties of methane in NaY: a molecular dynamics study (1991) (40)
- Nanoscale carbon particles and the stability of lipid bilayers (2011) (40)
- Coarse-grained potential models for phenyl-based molecules: II. Application to fullerenes. (2010) (40)
- Lattice vibrations and infrared absorption of ice Ih (1986) (40)
- MOLECULAR DYNAMICS INVESTIGATION OF THE SURFACE/BULK EQUILIBRIUM IN AN ETHANOL-WATER SOLUTION (1996) (40)
- Premicelles and monomer exchange in aqueous surfactant solutions above and below the critical micelle concentration (2012) (40)
- A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory (2015) (40)
- Solution NMR structure of a designed metalloprotein and complementary molecular dynamics refinement. (2008) (39)
- Elastic Response of a Simple Amorphous Binary Alloy Near the Glass Transition (1988) (39)
- Molecular dynamics study of the LS3 voltage‐gated ion channel (1998) (39)
- Structural correlations and charge ordering in a room-temperature ionic liquid. (2008) (39)
- Molecular dynamics simulations of a protein on hydrophobic and hydrophilic surfaces. (1996) (39)
- Reaction of a Programmable Glycan Presentation of Glycodendrimersomes and Cells with Engineered Human Lectins To Show the Sugar Functionality of the Cell Surface. (2017) (39)
- Encoding biological recognition in a bicomponent cell-membrane mimic (2019) (39)
- Short Wavelength Collective Dynamics in Phospholipid Bilayers (2001) (39)
- Water on the Move (2001) (39)
- Influence of Anesthetic and Nonimmobilizer Molecules on the Physical Properties of a Polyunsaturated Lipid Bilayer (2003) (38)
- Self-assembly of a phospholipid Langmuir monolayer using coarse-grained molecular dynamics simulations (2002) (38)
- Computational study of phosphatase activity in soluble epoxide hydrolase: high efficiency through a water bridge mediated proton shuttle. (2005) (38)
- Two possible conducting states of the influenza A virus M2 ion channel (2000) (38)
- C12E2 Reverse Micelle: A Molecular Dynamics Study (2000) (38)
- Monte Carlo Calculations for Solid and Liquid Argon (1973) (37)
- Electronic states and dynamical behavior of LiXen and CsXen clusters (1991) (37)
- Ion Channel Sensing: Are Fluctuations the Crux of the Matter? (2018) (37)
- Structure of Ice-VII and Ice-VIII: A Quantum Mechanical Study† (2004) (37)
- Role of aromatic localization in the gating process of a potassium channel. (2006) (37)
- Dynamical behavior of the azide ion in protic solvents (1993) (37)
- Orientational order in ionic crystals containing tetrahedral ions (1983) (37)
- Bioactive cell-like hybrids from dendrimersomes with a human cell membrane and its components (2018) (37)
- The rise of self-consistent phonon theory (1972) (37)
- Surfactant concentration effects on micellar properties. (2012) (36)
- Polyethylene under tensil load: Strain energy storage and breaking of linear and knotted alkanes probed by first-principles molecular dynamics calculations (1999) (36)
- Centroid path integral molecular-dynamics studies of a para-hydrogen slab containing a lithium impurity (1998) (36)
- TCR Triggering by pMHC Ligands Tethered on Surfaces via Poly(Ethylene Glycol) Depends on Polymer Length (2014) (36)
- Dynamical structure factorS(Q→,ω)of rare-gas solids (1976) (36)
- Computer simulations and the interpretation of incoherent neutron scattering experiments on the solid rotator phases of long-chain alkanes (1994) (36)
- Quantum simulation studies of metal-ammonia solutions (1994) (36)
- Molecular dynamics investigation of a Newtonian black film (1992) (36)
- Evaluation of Electronic Coupling in Transition-Metal Systems Using DFT: Application to the Hexa-Aquo Ferric-Ferrous Redox Couple. (2009) (36)
- The torsional potential of perfluoro n-alkanes: a density functional study (1996) (35)
- Phonon Energies and Lifetimes in Solid Ne and He in the First-Order Self-Consistent Approximation (1970) (35)
- Characterization of the Dizinc Analogue of the Synthetic Diiron Protein DF1 Using ab Initio and Hybrid Quantum/Classical Molecular Dynamics Simulations (2003) (35)
- A stable water chain in the hydrophobic pore of the AmtB ammonium transporter. (2007) (34)
- Complex Arrangement of Orthogonal Nanoscale Columns via a Supramolecular Orientational Memory Effect. (2016) (34)
- Hydration structure of Na+ and K+ from ab initio molecular dynamics based on modern density functional theory (2014) (34)
- Parametrization and application of a coarse grained force field for benzene/fullerene interactions with lipids. (2010) (34)
- Computational study of drug binding to the membrane-bound tetrameric M2 peptide bundle from influenza A virus. (2011) (34)
- Thermal and Elastic Properties of Crystals at Low Temperatures (1962) (34)
- Analysis of translation-rotation coupling in an orientationally disordered ionic crystal (1983) (34)
- Structural and dynamical behavior of an azide anion in water from ab initio molecular dynamics calculations (2000) (34)
- Intermolecular potentials and the simulation of liquid water (1978) (34)
- Adiabatic dynamics of the solvated electron in liquid ammonia (1989) (34)
- Coarse-grain molecular dynamics simulations of diblock copolymer surfactants interacting with a lipid bilayer (2004) (34)
- Anion ordering in alkali cyanide crystals (1986) (33)
- Implicit-solvent models for micellization: nonionic surfactants and temperature-dependent properties. (2011) (33)
- Curvature, rigidity, and pattern formation in functional polymer micelles and vesicles – From dynamic visualization to molecular simulation (2011) (33)
- Structure and dynamics of associated molecular systems. II. Atom–atom potentials and the properties of ammonia (1979) (33)
- Novel conformationally-constrained beta-peptides characterized by 1H NMR chemical shifts. (2003) (33)
- PSEUDOPOTENTIAL CALCULATION OF THE ELECTRONIC STATES OF SMALL METAL-AMMONIA CLUSTERS (1991) (33)
- Intermolecular Interactions and the Structure of Fatty Acid−Soap Crystals (2001) (33)
- Is hydrogen chloride an associated liquid (1981) (33)
- Nanoscale organization in aqueous dicationic ionic liquid solutions. (2011) (33)
- Molecular dynamics studies of aqueous surfactants systems (1998) (32)
- Controlling the conformation of arylamides: computational studies of intramolecular hydrogen bonds between amides and ethers or thioethers. (2004) (32)
- Optimization of a distributed Gaussian basis set using simulated annealing: Application to the solvated electron (1987) (32)
- Lattice dynamics in solid oxygen (1979) (32)
- Controlling the shape and flexibility of arylamides: a combined ab initio, ab initio molecular dynamics, and classical molecular dynamics study. (2006) (32)
- Elastic Constants of Solid Ar, Kr, and Xe: A Monte Carlo Study (1972) (32)
- Encapsulation of hydrophobic components in dendrimersomes and decoration of their surface with proteins and nucleic acids (2019) (31)
- New High-Pressure Phase of Solid 4 He Is bcc (1983) (31)
- The role of conformation in ion permeation in a K+ channel. (2008) (31)
- Why Do Membranes of Some Unhealthy Cells Adopt a Cubic Architecture? (2016) (31)
- Isolation of Acacetin from Calea urticifolia with Inhibitory Properties against Human Monoamine Oxidase-A and -B. (2016) (31)
- Pressure induced amorphization of ice Ih (1990) (31)
- Hinge-bending motions in the pore domain of a bacterial voltage-gated sodium channel. (2012) (31)
- Parameterization of azole‐bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure (2008) (31)
- Fluorine-19 NMR and computational quantification of isoflurane binding to the voltage-gated sodium channel NaChBac (2016) (31)
- Lattice Dynamics with Three-Body Forces. II. Krypton (1972) (30)
- Computer simulation of aqueous block copolymer assemblies: Length scales and methods (2006) (30)
- Electronic Effects on the Bergman Cyclisation of Enediynes. A Review (2004) (30)
- Metadynamics as a Tool for Exploring Free Energy Landscapes of Chemical Reactions (2006) (30)
- Nuclear quantum effects on the structure and energetics of (H2O)6H+. (2005) (30)
- TOWARD A STATISTICAL THERMODYNAMICS OF STEADY STATES (1997) (30)
- Structure of Solid Poly(tetrafluoroethylene): A Computer Simulation Study of Chain Orientational, Translational, and Conformational Disorder (1997) (30)
- Probing peptide nanotube self-assembly at a liquid-liquid interface with coarse-grained molecular dynamics. (2008) (30)
- Computational studies on the interactions of inhalational anesthetics with proteins. (2010) (30)
- Modeling surfactant adsorption on hydrophobic surfaces. (2005) (29)
- Hydrogen-bonded water molecules in the M2 channel of the influenza A virus guide the binding preferences of ammonium-based inhibitors. (2015) (29)
- CN stretching in smectic. nematic. isotropic. and solution phases (1978) (29)
- Ab initio molecular dynamics study of solid nitromethane (1998) (29)
- Dynamic properties of the structure II clathrate hydrate of krypton (1987) (29)
- Forces between adsorbed atoms and the determination of surface areas of solids (1964) (28)
- Isotope effect on the melting of para-hydrogen and ortho-deuterium clusters (1992) (28)
- Multiple Proton Confinement in the M2 Channel from the Influenza A Virus. (2010) (28)
- On the dissociation energy and interaction potential of ground-state Ne2 (1974) (28)
- Anharmonic effects in the phonon spectra of sodium chloride (1976) (28)
- Azole-bridged diplatinum anticancer compounds. Modulating DNA flexibility to escape repair mechanism and avoid cross resistance. (2007) (27)
- Molecular dynamics simulations of a hydrated protein vectorially oriented on polar and nonpolar soft surfaces. (2002) (27)
- Unraveling the Catalytic Pathway of Metalloenzyme Farnesyltransferase through QM/MM Computation. (2009) (27)
- The membrane-bound state of K2P potassium channels. (2010) (27)
- On the role of water density fluctuations in the inhibition of a proton channel (2016) (27)
- Molecular dynamics investigation of an ethanol-water solution (1996) (27)
- Molecular dynamics studies of sodium octanoate and water: the liquid-crystal mesophase with two-dimensional hexagonal symmetry (1991) (27)
- Acyl chain conformation and packing in dipalmitoylphosphatidylcholine bilayers from MD simulation and IR spectroscopy (2002) (27)
- Models for phosphatidylglycerol lipids put to a structural test. (2009) (27)
- Isotopic shift in the melting curve of helium: A path integral Monte Carlo study (1989) (27)
- Critical Fluctuations in the Paraelectric Phase of NaNO2 (1982) (27)
- Molecular Dynamics Simulations of Voltage-Gated Cation Channels: Insights on Voltage-Sensor Domain Function and Modulation (2012) (27)
- Probing the structure of PEGylated-lipid assemblies by coarse-grained molecular dynamics (2013) (27)
- Influence of highly polyunsaturated lipid acyl chains of biomembranes on the NMR order parameters. (2001) (27)
- Membrane-mimetic dendrimersomes engulf living bacteria via endocytosis. (2019) (27)
- Does Proton Conduction in the Voltage-Gated H+ Channel hHv1 Involve Grotthuss-Like Hopping via Acidic Residues? (2017) (26)
- Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections. (2009) (26)
- Asp44 stabilizes the Trp41 gate of the M2 proton channel of influenza A virus. (2013) (26)
- Dissociation of hydrogen fluoride in HF(H(2)O)(7). (2004) (26)
- Electron attachment to ammonia clusters: A study using path integral Monte Carlo calculations (1988) (26)
- Molecular dynamics simulations of self-assembly and nanotube formation by amphiphilic molecules in aqueous solution: a coarse-grain approach (2007) (25)
- Ab initio molecular dynamics study of polyfluoride anions (1997) (25)
- Orientational phases of classical octopoles on a triangular lattice and the adsorption of methane on graphite (1979) (25)
- Thermodynamic properties of solid Ar, Kr and Xe based upon a short range central force and the improved self-consistent phonon scheme (1970) (25)
- Proton transfer drives protein radical formation in Helicobacter pylori catalase but not in Penicillium vitale catalase. (2011) (25)
- An atomistic model for simulations of the general anesthetic isoflurane. (2010) (24)
- Bulk and interfacial aqueous fluoride: an investigation via first principles molecular dynamics. (2009) (24)
- A molecular dynamics study of the effect of pressure on the properties of water and ice (1988) (24)
- Structure and dynamics of the aluminum chlorohydrate polymer Al13O4(OH)24(H2O)12Cl7 (2004) (24)
- Anisotropy of the Electrostatic Interactions and the Properties of Orientationally Disordered Cyanide Crystals (1981) (24)
- Constant Pressure and Temperature Molecular Dynamics Simulations of Crystals of the Lecithin Fragments: Glycerylphosphorylcholine and Dilauroylglycerol (1995) (24)
- Simulation of liquid ammonia (1976) (24)
- Structural and Spectral Properties of Aqueous Hydrogen Fluoride Studied Using ab Initio Molecular Dynamics (2002) (24)
- Molecular dynamics studies of hydrogen-bonded liquids (1978) (24)
- Self-Consistent Theory of Second-Order Elastic Constants with an Application to Noble-Gas Crystals (1970) (23)
- On the Strain Dependence of the Vibrational Frequency Distributions of Simple Lattices (1963) (23)
- Rare Gas Solids, Vol. 1 (1976) (23)
- Paramaterization of a coarse-grained model for linear alkylbenzene sulfonate surfactants and molecular dynamics studies of their self-assembly in aqueous solution (2010) (23)
- Canine CNGA3 Gene Mutations Provide Novel Insights into Human Achromatopsia-Associated Channelopathies and Treatment (2015) (23)
- Communication: exploring the reorientation of benzene in an ionic liquid via molecular dynamics: effect of temperature and solvent effective charge on the slow dynamics. (2011) (23)
- A hypothetical molecular mechanism for TRPV1 activation that invokes rotation of an S6 asparagine (2018) (23)
- Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water. (2018) (23)
- Computational study of a nanobiosensor: a single-walled carbon nanotube functionalized with the coxsackie-adenovirus receptor. (2009) (23)
- Infrared Spectrum of Two Fullerene Derivatives: C60O and C61H2 (1994) (23)
- Nanovesicles displaying functional linear and branched oligomannose self-assembled from sequence-defined Janus glycodendrimers (2020) (23)
- Hydrogen-bond topology and the ice VII/VIII and ice Ih/XI proton-ordering phase transitions. (2005) (22)
- Ab initio molecular dynamics study of dilute hydrofluoric acid (1996) (22)
- Lattice dynamics of Rb 71 K 29 : Molecular dynamics study (1978) (22)
- Properties of solid potassium cyanide: Is the physics of cyanide crystals really chemistry? (1983) (22)
- Screening Libraries of Amphiphilic Janus Dendrimers Based on Natural Phenolic Acids to Discover Monodisperse Unilamellar Dendrimersomes. (2018) (22)
- Synthesis and thermal cyclization of an enediyne-sulfonamide (2004) (22)
- Relating Interfacial Order to Sum Frequency Generation with Ab Initio Simulations of the Aqueous Al2O3(0001) and (112̅0) Interfaces (2018) (22)
- Interaction of anesthetics with open and closed conformations of a potassium channel studied via molecular dynamics and normal mode analysis. (2008) (22)
- The transmembrane domain of the acetylcholine receptor: insights from simulations on synthetic peptide models. (2005) (22)
- The dynamical structure factor S (Q,ω) of solid α‐N2 (1975) (21)
- Magnesium-dependent RNA binding to the PA endonuclease domain of the avian influenza polymerase. (2014) (21)
- First-Principles Molecular Dynamics Study of the Rupture Processes of a Bulklike Polyethylene Knot (2001) (21)
- Cation transport in lithium sulphate based crystals (1995) (21)
- Effect of the Pore Region of a Transmembrane Ion Channel on the Physical Properties of a Simple Membrane (2004) (21)
- Flavonoids from Perovskia atriplicifolia and Their in Vitro Displacement of the Respective Radioligands for Human Opioid and Cannabinoid Receptors. (2015) (21)
- Targeting SARS-CoV-2 M3CLpro by HCV NS3/4a Inhibitors: In Silico Modeling and In Vitro Screening (2021) (21)
- Toward a Model for Activation of Orai Channel (2019) (21)
- Molecular Dynamics Simulation Directed Rational Design of Inhibitors Targeting Drug-Resistant Mutants of Influenza A Virus M 2 (2011) (21)
- Hydrogen evolution from formic acid in an ionic liquid solvent: a mechanistic study by ab initio molecular dynamics. (2011) (20)
- MOLECULAR DYNAMICS SIMULATIONS OF THE STRUCTURE AND ION DIFFUSION IN POLY(ETHYLENE OXIDE) (1995) (20)
- Calculation of the Temperature Dependence of the Second-Order Elastic Constants of fcc Ar, Kr, and Xe Using a Two-Body Short-Range Interatomic Potential (1969) (20)
- Lattice dynamics of solid α-carbon monoxide (1985) (20)
- Modeling Liquid Water by Climbing up Jacob's Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials. (2021) (20)
- Lattice dynamics of solid ammonia (1978) (20)
- Revisiting the free energy profile for the nucleophilic attack of hydroxide on formamide in aqueous solution (2006) (20)
- Modeling Small Aluminum Chlorohydrate Polymers (2004) (20)
- Dissolving salt is not equivalent to applying a pressure on water (2022) (19)
- Ab Initio Molecular Dynamics Investigation of Singlet C2H2Li2: Determination of the Ground State Structure and Observation of LiH Intermediates (1995) (19)
- Molecular Dynamics Study of Two-Component Systems: The Shape and Surface Structure of Water/Ethanol Droplets (1997) (19)
- A coarse-grain model for entangled polyethylene melts and polyethylene crystallization. (2019) (19)
- A general purpose parallel molecular dynamics simulation program (2006) (19)
- A molecular dynamics study of the crystalline and liquid phases of pyridine (1989) (19)
- Conformational and orientational order and disorder in solid polytetrafluoroethylene (1999) (19)
- TRPA1 modulation by piperidine carboxamides suggests an evolutionarily conserved binding site and gating mechanism (2019) (19)
- Computer simulation studies of amphiphilic interfaces (1998) (19)
- Structure of CAl12 (1995) (19)
- Solvation of electrons, atoms and ions in liquid ammonia (1988) (19)
- Are hydrogen atoms solvated by water molecules (1983) (19)
- Investigation of the lattice vibrations of solid NaNO2 by means of molecular dynamics calculations (1986) (19)
- Scattering measurements, second virial coefficients, and the interatomic potential for argon (1971) (19)
- An interatomic potential for Ne2 derived from solid state data (1973) (19)
- Introductory lecture. Conformations of flexible molecules in fluid phases (1992) (19)
- Probing the configurational space of a metalloprotein core: an ab initio molecular dynamics study of Duo Ferro 1 binuclear Zn cofactor. (2003) (19)
- Molecular dynamics study of solid -N2 (1981) (18)
- New self diffusion measurements in argon gas (1967) (18)
- Computational study of the Zr4+ tetranuclear polymer, [Zr4(OH)8(H2O)16]8+. (2007) (18)
- Ab Initio Molecular Dynamics Study of the Superacid System SbF5/HF Solution (2000) (18)
- Effective pair potentials and the structure of ices VIII and IX (1984) (18)
- The static structure factor of liquid Li (1976) (18)
- Molecular dynamics studies of the hexagonal mesophase of sodium dodecylsulphate in aqueous solution (1998) (18)
- A molecular dynamics study of the low temperature structure and dynamics of ethane monolayers physisorbed on the graphite basal plane (1989) (18)
- Solvation and ionisation of alkali metals in liquid ammonia: a path integral Monte Carlo study (1990) (18)
- Simulation Studies of Ultrathin Films of Linear and Branched Alkanes on a Metal Substrate (1996) (18)
- Liquid Hydrogen Fluoride with an Excess Proton: Ab Initio Molecular Dynamics Study of a Superacid (1999) (18)
- Molecular motions in solid isotopic silanes (1969) (18)
- Characterization of the honeybee AmNaV1 channel and tools to assess the toxicity of insecticides (2015) (17)
- Molecular-Dynamics Calculations for Ethylene Adsorbed on Graphite (1984) (17)
- Lattice Dynamics of fcc Argon with Three-Body Forces (1971) (17)
- Effects of the Nonimmobilizer Hexafluroethane on the Model Membrane Dimyristoylphosphatidylcholine (2002) (17)
- Profile unbiased thermostat with dynamical streaming velocities (1996) (17)
- Structural and dynamical properties of manganese catalase and the synthetic protein DF1 and their implication for reactivity from classical molecular dynamics calculations (2006) (17)
- First-Principles Study of Bond Rupture of Entangled Polymer Chains (2000) (17)
- Molecular-dynamics study of solid ?-O 2 (1980) (17)
- Molecular dynamics simulation of a hydrated diphytanol phosphatidylcholine lipid bilayer containing an alpha-helical bundle of four transmembrane domains of the influenza A virus M2 protein. (1998) (17)
- Enhanced Concanavalin A Binding to Preorganized Mannose Nanoarrays in Glycodendrimersomes Revealed Multivalent Interactions (2021) (17)
- Effect of Functional and Electron Correlation on the Structure and Spectroscopy of the Al2O3(001)-H2O Interface. (2019) (17)
- Coupling of rotations and translations in cyanide crystals (1981) (17)
- Monte Carlo Simulation of the Liquid-Vapor Coexistence in a Langmuir Monolayer of Pentadecanoic Acid (1994) (17)
- Living polymers Ab initio molecular dynamics study of the initiation step in the polymerization of isoprene induced by ethyl lithium (1998) (17)
- Evolution of Fragments Formed at the Rupture of a Knotted Alkane Molecule (1999) (17)
- Quantum Mechanical and Quantum Mechanical/Molecular Mechanical Studies of the Iron-Dioxygen Intermediates and Proton Transfer in Superoxide Reductase. (2010) (17)
- A computer simulation of thermodynamic properties of solid Na (1976) (17)
- Computational approaches to nanobiotechnology: probing the interaction of synthetic molecules with phospholipid bilayers via a coarse grain model (2004) (17)
- Dependence of the structure and dynamics of liquid silicon on the choice of density functional approximation (2017) (17)
- Application of path integral simulations to the study of electron solvation in polar fluids (1988) (16)
- The electronic states of lithium atoms in ammonia clusters and solution (1992) (16)
- Molecular dynamics calculations for solid bicyclo (2.2.2) octane (1984) (16)
- The performance of density functional methods for the description of weak interaction potentials. The torsional potential of butane (1994) (16)
- Thermodynamic Properties of Solid Argon and Krypton (1973) (16)
- On the quantum nature of an excess proton in liquid hydrogen fluoride. (2004) (16)
- Orientational phases of a quadrupolar bilayer (1982) (16)
- Dynamical flexibility and proton transfer in the arginase active site probed by ab initio molecular dynamics. (2005) (16)
- Direct Visualization of Vesicle Disassembly and Reassembly Using Photocleavable Dendrimers Elucidates Cargo Release Mechanisms. (2020) (16)
- Ab initio molecular dynamics study of crystal hydrates of HCl including path integral results (1997) (16)
- Molecular properties of CN− ions in alkali cyanide crystals (1986) (15)
- Proton affinity of the histidine-tryptophan cluster motif from the influenza A virus from ab initio molecular dynamics. (2013) (15)
- Light-induced dilation in nanosheets of charge-transfer complexes (2018) (15)
- Chemical physics of water (2017) (15)
- Lattice dynamics of solid Kr (1971) (15)
- Thermodynamic properties of potassium at 160 and 308 K (1975) (15)
- Vapor−Liquid and Vapor−Solid Phase Equilibria of Fullerenes: The Role of the Potential Shape on the Triple Point (2003) (15)
- Ground-state-properties of xenon on graphite (1983) (15)
- Hydrocarbon Reactivity in the Superacid SbF5/HF: an ab Initio Molecular Dynamics Study (2002) (15)
- Simulation of sodium octanoate micelles in aqueous solution (1991) (15)
- Computational Studies of Room Temperature Ionic Liquid—Water Mixtures (2011) (15)
- Sodium Halide Adsorption and Water Structure at the α-Alumina(0001)/Water Interface (2019) (15)
- Membrane bound hydraphiles facilitate cation translocation (2004) (15)
- Polymorphic phase transitions in alkali cyanide crystals (1983) (14)
- Molecular dynamics simulation of a synthetic four‐α‐helix bundle that binds the anesthetic halothane (1999) (14)
- Exploring Histidine Conformations in the M2 Channel Lumen of the Influenza A Virus at Neutral pH via Molecular Simulations (2013) (14)
- Simulation of the cubic to orthorhombic phase transition in potassium cyanide (1985) (14)
- Probing sulfatide-tissue lectin recognition with functionalized glycodendrimersomes (2020) (14)
- Suppression of Zika Virus Infection in the Brain by the Antiretroviral Drug Rilpivirine. (2019) (14)
- Characterization of membrane-protein interactions for the leucine transporter from Aquifex aeolicus by molecular dynamics calculations. (2009) (14)
- Hydrodynamic boundary conditions for confined fluids via a nonequilibrium molecular dynamics simulation (1996) (14)
- Comments on the interatomic potential of Ne2 (1973) (14)
- Proton Release from the Histidine-Tetrad in the M2 Channel of the Influenza A Virus (2014) (14)
- Morphologies of charged diblock copolymers simulated with a neutral coarse-grained model. (2011) (14)
- Determination of the Pressure−Viscosity Coefficient of Decane by Molecular Simulation (1996) (14)
- Propofol inhibits the voltage-gated sodium channel NaChBac at multiple sites (2018) (14)
- Proton tunneling in fatty acid/soap crystals? (2003) (13)
- The adsorption of acetylene on a graphite surface (1986) (13)
- The interaction of cytochrome c and the heme domain of cytochrome P-450BM-3 with the reductase domain of cytochrome P-450BM-3. (1994) (13)
- Anharmonic lattice dynamics of solid potassium (1977) (13)
- A simple protocol for identification of helical and mobile residues in membrane proteins. (1995) (13)
- First-Principles Calculation of Water pKa Using the Newly Developed SCAN Functional. (2019) (13)
- Counterion-assisted cation transport in a biological calcium channel. (2014) (13)
- Phonon spectra of methane physisorbed on graphite (1981) (13)
- Rotational dynamics of benzene and water in an ionic liquid explored via molecular dynamics simulations and NMR T1 measurements. (2012) (13)
- Molecular dynamics studies of titanylphthalocyanine crystals (1996) (13)
- Properties of the paraelectric-solid and molten phases of sodium nitrite (1982) (12)
- Nonequilibrium Molecular Dynamics (2007) (12)
- Probing Heterogeneous Charge Distributions at the α-Al2O3(0001)/H2O Interface. (2020) (12)
- An improved self consistent phonon theory for neon (1968) (12)
- Melting transition of ethylene on graphite (1992) (12)
- Molecular dynamics investigation of alkali-metal-doped fullerites (1991) (12)
- Lattice dynamics of hcp ortho-deuterium (1970) (12)
- The elastic constants of solid Ar (1973) (12)
- Molecular dynamics simulation of Pf1 coat protein. (1993) (12)
- Losing supramolecular orientational memory via self-organization of a misfolded secondary structure (2018) (12)
- Solvation dynamics in water confined within layered manganese dioxide (2017) (11)
- Tunable two-dimensional interfacial coupling in molecular heterostructures (2017) (11)
- Incorporating a hydrophobic solid into a coarse grain liquid framework: graphite in an aqueous amphiphilic environment. (2005) (11)
- Unknotting of a Polymer Strand in a Melt (2004) (11)
- Phonon-orientational coupling in sodium nitrite (1984) (11)
- Gas–surface potentials and the dynamics of overlayers (1985) (11)
- Interaction potentials and the properties of xenon overlayers physisorbed on the graphite basal plane (1984) (11)
- Molecular dynamics study of solid nitrogen at high pressure (1981) (11)
- Defect-enriched tunability of electronic and charge-carrier transport characteristics of 2D borocarbonitride (BCN) monolayers from ab initio calculations. (2019) (11)
- Comparison of Classical Monte Carlo Experiments with Improved Self-Consistent Phonon Theory: Thermodynamic Properties of Solid Xe (1971) (11)
- Exploring the Complex Dynamics of an Ion Channel Voltage Sensor Domain via Computation (2017) (11)
- Density Functional Study of Ethylene−Norbornene Copolymerization via Metallocene and Constrained-Geometry Catalysts (2004) (11)
- A new perspective on lone pair dynamics in halide perovskites (2020) (11)
- Computer Simulations of Voltage-Gated Cation Channels. (2012) (11)
- Probing the dynamics of N-methylacetamide in methanol via ab initio molecular dynamics. (2017) (11)
- Ab Initio Molecular Dynamics Investigation of the Formyl Cation in the Superacid SbF5/HF (2001) (11)
- Modelling Room Temperature Ionic Liquids (2008) (11)
- Simulation of dynamical processes in molecular solids (1990) (10)
- Combined computational and experimental analysis of a complex of ribonuclease III and the regulatory macrodomain protein, YmdB (2015) (10)
- Lattice vibrations of solid α-F2 (1980) (10)
- Polymer nucleation under high-driving force, long-chain conditions: Heat release and the separation of time scales. (2018) (10)
- A molecular dynamics study of the intensity and band shape of depolarized light scattered from rare-gas crystals (1976) (10)
- Unraveling topology-induced shape transformations in dendrimersomes. (2020) (10)
- Intramolecular hydrogen bonds: ab initio Car Parrinello simulations of arylamide torsions (2003) (10)
- Self-consistent phonon spectrum of h.c.p. H2 and D2 (1970) (10)
- Interatomic potentials and phonon spectra of dilute rare‐gas mixtures (1974) (10)
- Molecular dynamics studies of microscopic wetting phenomena on self-assembled monolayers (1995) (10)
- Molecular dynamics calculations for HCl in a matrix of solid Ar (1982) (10)
- C60O: a molecular dynamics study of rotation in the solid phase solid phase (1992) (10)
- A molecular dynamics study of n-hexadecane droplets on a hydrophobic surface (1994) (10)
- Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets. (2018) (10)
- Bioactivity-Guided Isolation of Potential Antidiabetic and Antihyperlipidemic Compounds from Trigonella stellata. (2018) (10)
- Effects of Halothane on Dimyristoylphosphatidylcholine Lipid Bilayer Structure: A Molecular Dynamics Simulation Study (2009) (10)
- Localized modes in Rb-K alloys (1977) (10)
- Phase transition and water molecules in titanylphthalocyanine phase Y crystal (2001) (10)
- Ab initio molecular dynamics simulation of a water-hydrogen fluoride equimolar mixture. (2005) (10)
- Ab initio molecular dynamics study of crystalline nitric acid trihydrate (1999) (10)
- First principles computational study of the active site of arginase (2003) (10)
- Property Decoupling across the Embryonic Nucleus-Melt Interface during Polymer Crystal Nucleation. (2020) (10)
- X-ray absorption of liquid water by advanced ab initio methods (2017) (10)
- Electronic structure calculations of a chiral [2.2]metacyclophane (1988) (10)
- Dehydration of multilamellar fatty acid membranes: towards a computational model of the stratum corneum. (2014) (9)
- Tunable catalytic activity of cobalt-intercalated layered MnO2 for water oxidation through confinement and local ordering (2019) (9)
- Structure of the fast-ion conducting phase of soil lithium sulphate (1984) (9)
- Computing the acidity of liquids via ab initio molecular dynamics. (2007) (9)
- 4Coexistence of lipid phases stabilizes interstitial water in the outer layer of mammalian skin (2019) (9)
- Translation-rotation coupling and the lattice dynamics of solid carbon monoxide (1984) (9)
- Dispersion of surface phonons in a xenon monolayer physisorbed on the graphite basal plane (1984) (9)
- Structure of the nitrite ion (1983) (9)
- Ab initio calculations of intramolecular parameters for a class of arylamide polymers (2006) (9)
- Tuckerman et al. reply (1998) (9)
- SCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials (2015) (9)
- A molecular dynamics study of the lattice vibrations of sodium chloride (1975) (9)
- A parallel molecular dynamics simulation scheme for a molecular system with bond constraints in NPT ensemble (2006) (9)
- Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations. (2020) (9)
- The rotator phase of solid caesium cyanide (1982) (9)
- Correction to a previous pseudopotential calculation of the elastic constants of sodium (1976) (9)
- Strategies for the removal of ionic and non-ionic detergents from protein and peptide mixtures for on- and off-line liquid chromatography mass spectrometry (LCMS) (1995) (9)
- Molecular dynamics calculations for solid and liquid acetylene (1981) (9)
- COMMENT ON: TOWARD A STATISTICAL THERMODYNAMICS OF STEADY STATES. AUTHORS'REPLY (1998) (9)
- Lattice dynamics of the high-pressure monoclinic phase of solid carbon tetrachloride (1982) (9)
- Lone Pair Rotational Dynamics in Solids. (2019) (8)
- Erratum: Optimization of a distributed Gaussian basis set using simulated annealing: Application to the adiabatic dynamics of the solvated electron [J. Chem. Phys. 89, 1592 (1988)] (1989) (8)
- Ab initio study of BF3+(HF)1–7 clusters (1999) (8)
- Interactions between physically adsorbed molecules (1967) (8)
- Trimethylaluminum: A Computer Study of the Condensed Phases and the Gas Dimer (1998) (8)
- Small molecule modulation of voltage gated sodium channels. (2017) (8)
- Comparison of Classical Monte Carlo Experiments with Self-Consistent Phonon Theory: Elastic Constants for Solid Xenon (1971) (8)
- Intermolecular Motion in Solid C70: A Molecular Dynamics Simulation Study (1994) (8)
- Models for strongly polar liquids. The influence of molecular polarizability (1980) (8)
- Structure and dynamics of associated molecular systems. IV. The orientationally disordered phase I of solid DCl (1980) (8)
- Self‐consistent phonon calculation of the elastic constants of the β phase of solid N2 (1976) (8)
- Bioactive products from singlet oxygen photooxygenation of cannabinoids. (2018) (8)
- Gas-surface potentials and the interpretation of experiments on the ethylene/graphite system using molecular dynamics calculations (1987) (8)
- Double gaps along Shaker S4 demonstrate omega currents at three different closed states (2010) (8)
- Response to “Comment on ‘Modified nonequilibrium molecular dynamics for fluid flows with energy conservation’ ” [J. Chem. Phys. 108, 4351 (1998)] (1998) (8)
- A Cyclic Nucleotide-Gated Channel Mutation Associated with Canine Daylight Blindness Provides Insight into a Role for the S2 Segment Tri-Asp motif in Channel Biogenesis (2014) (8)
- Effect of changes in pair potential on the dynamical structure factor of molecular crystals (1980) (8)
- Orientational ordering in solid parahydrogen and orthodeuterium (1984) (8)
- Understanding the self-assembly of amino ester-based benzene-1,3,5-tricarboxamides using molecular dynamics simulations. (2016) (8)
- Monte Carlo Study of the Elastic Constants of Compressed Ar (1972) (7)
- Molecular dynamics study of solid argon with N2, O2, and CO impurities (1982) (7)
- The continuous melting transition of ethylene on graphite: A molecular dynamics study (1989) (7)
- Chiral .beta.-cyclocitral Schiff base: a combined spectroscopic and theoretical approach to a twisted enimine structure (1987) (7)
- Anharmonic Forces and the Vapor‐Pressure Ratio of Monatomic Isotopic Solids (1964) (7)
- Bonding in the metallic molecular solid α-Gallium (2018) (7)
- Calculation of the free energy of electron solvation in liquid ammonia using a path integral quantum Monte Carlo simulation (1988) (7)
- Effect of Interlayer Co2+ on Structure and Charge Transfer in NiFe Layered Double Hydroxides (2019) (7)
- Divining the shape of nascent polymer crystal nuclei. (2019) (7)
- A Monte Carlo computer simulation of the thermodynamic properties of solid N2 (1974) (7)
- Effective interaction between small unilamellar vesicles as probed by coarse-grained molecular dynamics simulations (2014) (7)
- Structure and electrostatics of the surfactant-water interface (1997) (7)
- A consistent picture of TRPV1 activation emerges from molecular simulations and experiments (2018) (7)
- Modeling Lipid Membranes (2005) (7)
- Infrared and Raman spectra of hexagonal ice in the lattice-mode region (1987) (7)
- Three-body interactions and lattice sums in crystals (1971) (7)
- Intermolecular force models and the crystal structure of carbon disulphide (1983) (7)
- Influence of a knot on the stretching-induced crystallization of a polymer (2002) (7)
- Investigations of water/oxide interfaces by molecular dynamics simulations (2021) (6)
- Calculation of the molar volume of electron solvation in liquid ammonia (1990) (6)
- Coarse Grained-to-Atomistic Mapping Algorithm: A Tool for Multiscale Simulations (2007) (6)
- Computation of the hydrodynamic boundary parameters of a confined fluid via non-equilibrium molecular dynamics☆ (1997) (6)
- CALCULATION OF THE VAPOR-PRESSURE RATIO OF THE ISOTOPES OF SOLID Ne AND Ar. (1970) (6)
- Radial correlations in associated liquids (1979) (6)
- TRPV1 activation relies on hydration/dehydration of nonpolar cavities (2017) (6)
- Neutron and Brillouin Scattering in Quantum Crystals (1970) (6)
- New Glycosides and Trypanocidal Metabolites from Vangueria edulis (2015) (6)
- Refined description of liquid and supercooled silicon from ab initio simulations (2018) (6)
- Relationship between Adiabatic Elastic Constants and the Slopes of Phonon Dispersion Curves for Rare-Gas Solids (1971) (6)
- Structure of solid t‐butyl cyanide: Interpretation of experimental data by means of molecular dynamics simulation (1985) (6)
- Intramolecular Hydrogen Bonding Appetency for Conformational Penchants in Oxalohydrazide Fluoro Derivatives: NMR, MD, QTAIM, and NCI Studies. (2018) (6)
- Competing interactions in self-assembled monolayers containing peptide groups: molecular dynamics studies of long-chain perfluoro mercaptans on Au(111) (1994) (6)
- Computer « experiments » on solid rare gases : the dynamical structure factor S(Q, ω) (1974) (6)
- Lattice dynamics of KCN and NaCN in the antiferroelectric phase III (1984) (6)
- Co-Assembly of Liposomes, Dendrimersomes, and Polymersomes with Amphiphilic Janus Dendrimers Conjugated to Mono- and Tris-Nitrilotriacetic Acid (NTA, TrisNTA) Enhances Protein Recruitment (2021) (6)
- A Coarse Grain Model for Lipid Monolayer and Bilayer Studies (2002) (6)
- Lattice dynamics of ionic molecular crystals in the rigid ion approximation, phases II and III of sodium superoxide (1984) (6)
- Structure and dynamics of the fluorperovskite, RbCaF3 (1989) (6)
- Halogen Bond Structure and Dynamics from Molecular Simulations. (2019) (6)
- Comment on the structure of liquid ammonia (1981) (5)
- Mechanically Strong Polymer Sheets from Aligned Ultrahigh-Molecular-Weight Polyethylene Nanocomposites. (2018) (5)
- Erratum: Decane under shear: A molecular dynamics study using reversible NVT‐SLLOD and NPT‐SLLOD algorithms [J. Chem. Phys. 103, 10192 (1995)] (1996) (5)
- Intermolecular interactions and the nature of orientational ordering in the solid fullerenes C60 and C70 (1992) (5)
- Structure of solid t-butyl cyanide: A study by means of constant-temperature, constant-pressure, molecular-dynamics simulations (1987) (5)
- Perturbation Theory of Anharmonic Crystals (1974) (5)
- Short‐range structure of liquid pyrrole (1990) (5)
- Monodisperse Polymer Melts Crystallize via Structurally Polydisperse Nanoscale Clusters: Insights from Polyethylene (2020) (5)
- Understanding the Boron-Nitrogen Interaction and Its Possible Implications in Drug Design. (2015) (5)
- A correlated variational wave function for the orientational ground state of solid methane (1984) (5)
- Effect of water frustration on water oxidation catalysis in the nanoconfined interlayers of layered manganese oxides birnessite and buserite (2021) (5)
- Molecular-dynamics study of phase I of RbCN (1981) (5)
- Electronic states and the metal–insulator transition in caesium–ammonia solutions (1994) (5)
- Effects of particle size fluctuations in a breathing Lennard-Jones liquid (1993) (5)
- Structure of the strongly associated liquid antimony pentafluoride: An ab initio molecular dynamics study (2002) (5)
- Ab Initio Interatomic Potential Curves for NaNO2 and the Simulation of the Molten Salt (1983) (5)
- Accurate fi rst-principles structures and energies of diversely bonded systems from an ef fi cient density functional (2016) (5)
- Computer Simulation of Self-Assembling Macromolecules (2013) (5)
- On the velocity of sound in solid argon (1967) (5)
- Phonon energies and lifetimes in solid argon near 0 degrees K (1970) (5)
- Regulation and drug modulation of a voltage-gated sodium channel: Pivotal role of the S4–S5 linker in activation and slow inactivation (2021) (5)
- A molecular dynamics study of the rotator phase of t-butyl bromide (1987) (5)
- Static disorder in the mixed crystals (KCN) x (KBr)1−x and its relation to dynamical properties (1982) (5)
- Molecular dynamics study of structure and gating of low molecular weight ion channels (2000) (5)
- The low temperature structure of ethylene monolayers physisorbed on the graphite basal plane (1988) (4)
- Infrared absorption in doped rare gas crystals (1983) (4)
- Quantum second virial coefficient of a two-dimensional Lennard-Jones gas (1965) (4)
- Lattice dynamics of solid Ne (1976) (4)
- Hydrogen atoms in solid Ar (1977) (4)
- Bond-Dependent Thole Model for Polarizability and Spectroscopy. (2019) (4)
- Exponential Scaling of Water Exchange Rates with Ion Interaction Strength from the Perspective of Dynamic Facilitation Theory. (2018) (4)
- Aggregation of poly( p -phenylene terephthalamide) chains: Emergence of fiber defects (2019) (4)
- Molecular Simulation of Covalent Bond Dynamics in Liquid Silicon. (2020) (4)
- Dynamical structure factor S(Q, ω) of solid potassium (1976) (4)
- Orientational ordering in the solid fullerene oxide: C60O (1994) (4)
- Cover Picture: Nontoxic Membrane‐Active Antimicrobial Arylamide Oligomers (Angew. Chem. Int. Ed. 9/2004) (2004) (4)
- Quadrupolar freezing in potassium bromide cyanide ((KBr)1-x(KCN)x) mixed crystals (1987) (4)
- Ionic Solvation in Nonaqueous Solvents: The Structure of Li+ and Cl- in Methanol, Ammonia, and Methylamine (1988) (4)
- Modeling the Ultrafast Electron Attachment Dynamics of Solvated Uracil. (2021) (4)
- Importance of nuclear quantum effects on the hydration of chloride ion (2020) (3)
- On the elastic constants of polycrystalline argon (1968) (3)
- Computer Simulation of Collective Modes in Solids (1978) (3)
- From Examining the Relationship between (Corona)Viral Adhesins and Galectins to Glyco-Perspectives. (2020) (3)
- Understanding the Molecular Determinants of Capsaicin Mode of Action (2015) (3)
- Anharmonic phonon response in aluminum: A neutron-scattering test of computer-simulation calculations (1979) (3)
- A Computer Simulation Study of Supercooled Liquid and Amorphous-Solid Methanol (1989) (3)
- Different bonding type along each crystallographic axis: Computational study of poly( p -phenylene terephthalamide) (2020) (3)
- Anharmonic lattice dynamics of solid Al (1977) (3)
- Dynamics of Impure Rare-Gas Crystals (1984) (3)
- Effect of Interlayer Co²⁺ on Structure and Charge Transfer in NiFe Layered Double Hydroxides (2019) (3)
- Application of Density Functional Theory Based Car-Parrinello Simulations to the Study of Catalytic Processes (2002) (3)
- Calculation of phonons in the pyrite phases of sodium superoxide (1983) (3)
- Membrane Protein Structure, Function, and Dynamics: a Perspective from Experiments and Theory (2015) (3)
- Volume dependence of self consistent phonon energies (1970) (3)
- UV and CD Spectroscopic Evidence of the Self‐Association of a Schiff Base of all‐trans‐Retinal (1985) (3)
- Thermal Ripples in Model Molybdenum Disulfide Monolayers (2017) (2)
- Effect of magnesium ion concentration on the catalytic activity of ribonuclease H: Does a third metal bound at the active site modulate endonuclease catalysis? (2010) (2)
- Molecular Dynamics Simulation of A Langmuir Monolayer (1991) (2)
- Ab Initio Molecular Dynamics Simulations of Molecular Crystals (1995) (2)
- Frontiers of Macromolecular and Supramolecular Science symposia (2018) (2)
- Elastic constants of solid ammonia (1985) (2)
- A CNDO/S study of trans-indanylideneindane: implications to the trans-stilbene electronic structure (1986) (2)
- CORRIGENDUM: Phonon energies and lifetimes in solid argon near 0 K (1970) (2)
- Molecular dynamics study of the alloy (N2)67(Ar)29 (1985) (2)
- Molecular Dynamics Study of A Model Langmuir-Blodgett Film (1988) (2)
- Computer Simulation Studies of Model Biological Membranes (2002) (2)
- Correction for Thomaston et al., High-resolution structures of the M2 channel from influenza A virus reveal dynamic pathways for proton stabilization and transduction (2016) (2)
- Molecular Dynamics Investigation of the Lamellar Liquid-Crystal D-Phase in the Octylammonium Chloride/Water System (1996) (2)
- Self-Assembly of Surfactants in Bulk Phases and at Interfaces Using Coarse-Grain Models (2008) (2)
- Programmable Glycan-Presentation of Glycodendrimersomes and Cells React with Engineered Human Lectins to Unveil Cell-Surface Sugar Functionality** (2017) (2)
- Vibrational amplitudes of xenon overlayers physisorbed on the graphite basal plane (1983) (2)
- Molecular dynamics calculation of the infrared and Raman spectra of ice IX in the translational mode region (1987) (2)
- Effect of carboxylation on carbon nanotube aqueous dispersibility: A predictive coarse-grained molecular dynamics approach (2012) (2)
- Orientational ordering of quadrupoles on a simple cubic lattice (1980) (2)
- Dynamical structure factor of metallic sodium at high temperatures (1979) (2)
- Difference between zero- and first-sound propagation in solid Kr (1975) (2)
- Comments on the claimed difference between the thermal and elastic Debye temperatures of copper near 0° K (1972) (2)
- Activation of TRPV1 by Lipids: Can Lipid Tails Bridge the Gap between the Vanilloid Binding Site and the Peripheral Cavities? (2019) (2)
- Density Functional Theory-Based Treatments of Metal-Binding Sites in Metalloenzymes: Challenges and Opportunities (2015) (2)
- Titelbild: The Design and Evaluation of Heparin-Binding Foldamers (Angew. Chem. 41/2005) (2005) (2)
- The disordered solid phases of potassium cyanide (1983) (2)
- Molecular dynamics simulation of four-alpha-helix bundles that bind the anesthetic halothane. (2000) (2)
- X-Ray structure and force field calculations of a chiral benzaldehyde Schiff base (1987) (2)
- Multiple Modes of Interaction between the Nicotinic Acetylcholine Receptor and Isoflurane Observed Through Long Time Simulations (2010) (1)
- Computer simulation study of synthetic 4-helix bundle that binds halothane. (1998) (1)
- Ion channels:. a challenge for computer simulations (1998) (1)
- In-Silico Electrophysiology: On the Activation of Voltage-Gated Ion Channels using Molecular Dynamics Simulations (2016) (1)
- Ribosome Profiling Shows That miR-430 Reduces Translation Before Causing mRNA Decay in Zebrafish (2012) (1)
- Proceedings of Faraday Symposium 20 On Phase-transitions In Adsorbed Layers - General Discussion (1986) (1)
- Monte Carlo calculations of the elastic constants of xenon (1977) (1)
- Breaking down endolysosomal barriers for drug delivery with degradable polymersomes (2005) (1)
- Structure and Dynamics of the Aluminum Chlorohydrate Polymer Al13O4(OH)24 (H2O)12Cl7. (2004) (1)
- Use of an all-atom semiflexible model in molecular dynamic simulation of long chain paraffins (1991) (1)
- Author Correction: Tunable two-dimensional interfacial coupling in molecular heterostructures (2017) (1)
- Simple Models of Intermolecular Potential for the Condensed Phases of C60 (1993) (1)
- Electronic Effects on the Bergman Cyclization of Enediynes (2004) (1)
- Does Proton Conduction in the Voltage-Gated Proton Channel hHV1 Involve Grotthus Hopping via Acidic Residues? (2017) (1)
- On the temperature dependence of the cubic anharmonic contribution to the Helmholtz free energy of a simple crystal model (1969) (1)
- Hyperpolarization-Activated and Cyclic Nucleotide-Gated Channels (HCN) are Modulated by Nitric Oxide in Magnocellular Neurons of the Supraoptic Nucleus of Rats (2014) (1)
- Molecular Dynamics Investigation of Alkali‐Metal‐Doped Fullerites. (1992) (1)
- Dynamics of N-methylacetamide in methanol via ab initio molecular dynamics (2017) (1)
- A Phenomenological Model of the LS2 Ion Channel (1997) (1)
- A new centrifugal device used in sample clean-up and concentration of peptides (1997) (1)
- Development of a Coarse-Grained Model for the Surfactant Family of Linear Alkylbenzene Sulfonates (2011) (1)
- Lattice Dynamics ofHe3andHe4at High Pressures (1970) (1)
- Quantitative description of electron-transfer reactions from first-principles (2010) (0)
- Virgil Percec and Other Complex Architectures Self-Assembly of Janus Dendrimers into Uniform Dendrimersomes (2014) (0)
- Liquid Water from First Principles: Validation of Different Sampling Approaches (2004) (0)
- Molecular Dynamics Simulation of Knot Dynamics in Polyethylene Melts (2002) (0)
- Reprint of: Neon interatomic potentials from scattering data and crystalline properties (2013) (0)
- Interaction of Ribonuclease III with the Regulatory Macrodomain Protein YmdB Analyzed by Docking Calculations and SPR Experiments (2015) (0)
- Facially amphiphilic polymers as an anti-infective agents (2002) (0)
- Structural Basis for Activation of Voltage-Gated Cation Channels (2013) (0)
- Role of Model Proteins on Membrane Fusion (2014) (0)
- Atomistic Computer Simulation Studies of Surfactant Systems (1999) (0)
- Do Acidic Residues in the Tri-Asp Motif of the CNGA3 S2 Domain Form Required Pairings with Positive Residues of the S1-S4 Bundle? Evidence from Day-Blind Dogs and Insights from a Molecular Model of CNGA3 S1-S6 with Md Simulations (2014) (0)
- Reconstitution and Measurement of Ion Channel Ensembles in Droplet Bilayers (2015) (0)
- Concentration Effect on the Hydrogen-Bond Strength between Small Molecules at the Oil/Water Interface: Application to Coarse-Grained Model Development (2015) (0)
- Dominant Site Involved in Inhibition of Targets by Anesthetics Suggested Through Novel Free Energy Perturbation Calculations (2011) (0)
- Multiscale Simulations of Membranes (2015) (0)
- Unveiling Potential Binding Sites in the Hv1 Four Helix Bundle (2015) (0)
- Argon and Its Companions (1984) (0)
- Molecular Dynamics Simulations of DNA-Functionalized Carbon Nanotube Chemical Sensors (2006) (0)
- Targeting the Human DEAD-Box RNA Helicase, DDX3, as a Novel Strategy to Inhibit Aggressive Breast Cancer Metastasis (2015) (0)
- Molecular Determinants of Voltage Sensor Domain Activation (2015) (0)
- Ice lh-Ice XI phase transition: A quantum mechanical study (2004) (0)
- Potential functions for simulation of biomolecular systems - Introduction (1997) (0)
- Binding of Isoflurane to a Bacterial Voltage-Gated Sodium Channel: Structure and Accessibility of Distinct Interaction Sites (2013) (0)
- Simulation of Self-Assembled Monolayers: Microscopic Structure of Amino Alkylthiols (1994) (0)
- Melting of Aromatic Compounds: Molecular Dynamics Simulations (1995) (0)
- Structure and Spectral Properties of Aqueous Hydrogen Fluoride Studied Using ab initio Molecular Dynamics. (2002) (0)
- ISOTOPE SEPARATION IN PHYSICAL ADSORPTION (1967) (0)
- Rotation-Translation Coupling in Collective Modes of Molecular Solids and Liquids (1980) (0)
- Molecular Simulations of Ion Permeation in Potassium Channels (2017) (0)
- Superhydrophilicity of α-alumina surfaces results from tight binding of interfacial waters to specific aluminols. (2021) (0)
- Multi-Dimensional Free Energy Landscape of Voltage Sensor Domain Activation (2014) (0)
- Multiscale simulation studies on mechanisms of poration for hydrolytically degradable diblock copolymer membranes (2005) (0)
- QM/MM structure refined from NMR-structure of a single chain diiron protein (2007) (0)
- THE ELECTRONIC STATES OF METAL-AMMONIA CLUSTERS AND SOLUTION (1991) (0)
- Molecular dynamics study of the alloy (N~)~,(A~)~~' (1985) (0)
- Comparative Sequence Analysis Suggests a Unified Gating Mechanism for TRP Channels (2015) (0)
- Molecular Insights into TRPV1 Polymodal Activation: Is Allosteric Coupling between the Toxin and the Vanilloid Binding Sites Mediated by Annular Lipids? (2018) (0)
- Characterizing Na+/K+ Permeation Rates through the Bacterial NavAb Sodium Channel (2014) (0)
- PNAS Plus Significance Statements (2016) (0)
- Structural Organization in Self-Assembled Monolayers (1991) (0)
- Simulating ligand receptor binding at a membrane interface with graphics processing accelerated coarse-grained molecular dynamics (2012) (0)
- PIP2 Modifies the Free Energy of the Kv1.2 Voltage-Sensor Activation (2015) (0)
- Exploring the Role of Pore Waters and Counterions in the Calcium Release-Activated Calcium Channel Conductance with Computation (2014) (0)
- Domains and Superlattices in Self-Assembled Monolayers of Long-Chain Molecules (1994) (0)
- Gating Pore Currents are Common Defects of Two Nav1.5 Mutations in Patients with Mixed Arrhythmias and Dilated Cardiomyopathy (2015) (0)
- Investigating the Voltage Sensor Domains of Nav1.4, its Structural and Functional Properties via Histidine Scanning Mutagenesis (2013) (0)
- Molecular dynamics studies of solid C{sub 60} and C{sub 70} (1993) (0)
- UV and CD Spectroscopic Evidence of the Self-Association of a Schiff Base of all-trans-Retinal. (1986) (0)
- Block of HERG by Extracellular Calcium and other Divalent Ions (2015) (0)
- Computer Simulation of Micelles in Aqueous Solution (1992) (0)
- Fully Hydrated Gel-Phase (2005) (0)
- The formation of a β-Peptide/DPC-micelle complex studied by MD simulations (2001) (0)
- PNAS Plus Significance Statements (2017) (0)
- Hydrogen bond topology and proton ordering phase transitions in ice (2005) (0)
- Ultrafast rotational dynamics of electronically excited aniline molecules from ultraviolet femtosecond fluorescence anisotropies (1990) (0)
- Networks of Coevolving Residues in Voltage Sensor Domains (2014) (0)
- On the function and modulation of the Kv1.2 voltage-gated ion channel: Insights from large-scale all-atom molecular dynamics simulations (2011) (0)
- Cover Picture: The Design and Evaluation of Heparin‐Binding Foldamers (Angew. Chem. Int. Ed. 41/2005) (2005) (0)
- Tunable two-dimensional interfacial coupling in molecular heterostructures (2017) (0)
- Molecular Dynamics Simulation of Ion Channels (2001) (0)
- Collective variable-based calculations in NAMD (2009) (0)
- Electronic Spectra of a Lithium Impurity in Clusters, the Bulk Liquid, and Solid para- Hydrogen (1994) (0)
- Ion Binding Sites and Hydration in the Selectivity Filter of the Bacterial Sodium Channel Navab (2012) (0)
- ProbingHeterogeneous Charge Distributions at theα‑Al2O3(0001)/H2O Interface (2020) (0)
- Mechanism of water oxidation catalyzed by cobalt-intercalated layered MnO 2 : confinement and intercalant local ordering (2019) (0)
- Association of Transmembrane Helices in Viral Fusion Peptides Suggests a Protein-Centric Mechanism of Membrane Fusion (2011) (0)
- Computational study of mechanical properties of poly-phenylene terephthalamide (2018) (0)
- Parallel molecular dynamics simulation in NPT ensemble and its application to general anesthesia (2005) (0)
- Chiral β-Cyclocitral Schiff Bases: A Combined Spectroscopic and Theoretical Approach to a Twisted Enimine Structure. (1988) (0)
- Structure and dynamics of the pore region of the nicotinic acetylcholine receptor ion channel: A molecular dynamics simulation study (2002) (0)
- Mapping Water Density to Design New Blockers Against a Viral Proton Channel (2012) (0)
- Structure of CAl 12 (2015) (0)
- PIP2-Mediated Gating of the Inward Rectifier Potassium Channel Kir2.2 (2013) (0)
- Interlayer Spacing on the Activity of Layered Manganese Oxide Bilayer Catalysts for the Oxygen Evolution Reaction (2017) (0)
- Exploiting water density fluctuations in ion channel drug design (2017) (0)
- Computer simulation of molecular crystals (1985) (0)
- COMP 258-Unraveling the enzymatic mechanism of the protein farnesyltransferase: A QM/MM study (2008) (0)
- Selective Immobilization of S4 in Domain III and IV of Rat Brain Nav1.2 Shown by Omega Currents (2015) (0)
- Complex Fluids at Interfaces (1996) (0)
- DNA–nanotube hybrids: Small 1/2010 (2010) (0)
- The molecular mode of action of the active component of chili pepper (2014) (0)
- Editorial overviewModelling and simulation of solids (1996) (0)
- Molecular dynamics studies of microscopic wetting phenomena (1993) (0)
- Study of the structural and dynamical properties of a biomimetic compound of diiron proteins via ab initio and hybrid (QM/MM) molecular dynamics simulations (2002) (0)
- Author Correction: Tunable two-dimensional interfacial coupling in molecular heterostructures (2017) (0)
- A Narrative of Dreams: Chopin’s Polonaise-Fantaisie (2018) (0)
- Genomics-Aided Structural Modeling of an Antiparallel Homodimeric Fluoride Channel (2014) (0)
- Effect of Structure and Functional on the SFG Spectrum at the Alumina-Water Interface (2018) (0)
- Structure of Solid t-Butyl Cyanide: Interpretation of Experimental Data by Means of Molecular Dynamics Simulation. (1986) (0)
- Effects of Isoflurane Binding in the Pore of a Ligand-Gated Ion Channel (2010) (0)
- Coarse grain models for the simulation of soft matter and biomaterials (2005) (0)
- Self-assembly of Poly( p -phenylene terephthalamide) Nanofibrils: Emergence of Structural Defects (2018) (0)
- EFFECTS OF HALOTHANE ON THE STRUCTURE OF A HYDRATED DPPC BILAYER (1998) (0)
- Modeling activation states in the voltage-gated proton channel 1 (Hv1) as a strategy for drug discovery (2016) (0)
- PNAS Plus Significance Statements (2016) (0)
- ff ect of Carboxylation on Carbon Nanotube Aqueous Dispersibility : A Predictive Coarse-Grained Molecular Dynamics Approach (2012) (0)
- Ab initio molecular dynamics simulation of redox reactions of transition metal ions in aqueous solution and proteins (2005) (0)
- M ar 2 01 5 A Systematic Study of Chloride Ion Solvation in Water using van der Waals Inclusive Hybrid Density Functional Theory (2015) (0)
- Chemistry. Water on the move. (2001) (0)
- Acidic pH Uncovers Desensitization and Structurally-Distinct Types of Voltage Gating in CNGA1 Channels (0)
- Properties of Single HCN2 Channels Expressed in Xenopus Oocytes (0)
- Quantitative Description of Electron Transfer Reactions (2010) (0)
- Voltage Gated Cation Channels Activation: Towards an Ab-Initio Kinetic Model (2013) (0)
- First Principles Molecular Dynamics Investigation of Bulk and Interfacial Aqueous Fluoride (2008) (0)
- Simulations of Microscopic Wetting Phenomena on Self-Assembled Monolayers. (1991) (0)
- Volatile General Anesthetic Interactions with a Bacterial Sodium Channel (2013) (0)
- Application of Density Functional Theory Based Car—Parrinello Simulations to the Study of Catalytic Processes (2003) (0)
- Investigation of DNA Decorated Carbon Nanotube Chemical Sensors (2006) (0)
- Conduction and Selectivity of Ions through a Sodium Channel (2013) (0)
- Carbonyl‐ and Carboxyl‐Substituted Enediynes: Synthesis, Computations, and Thermal Reactivity. (2001) (0)
- Chopin and his World. Ed. by Jonathan D. Bellman and Halina Goldberg (2020) (0)
- Transmembrane Domain Packing in Cys-Loop Receptors: What Can we Learn from Prokaryotes? (2011) (0)
- Cossaro on Gold ( 111 ) X-ray Diffraction and Computation Yield the Structure of Alkanethiols (2012) (0)
- Computational Study of the Zr4+ Tetranuclear Polymer, [Zr4(OH)8(H2O)16]8+ (2008) (0)
- Sequence Signature of Voltage Sensing Detected via Dimensionality Reduction Techniques (2015) (0)
- X-ray Absorption Spectral Signature of Quantum Nuclei in Liquid Water (2018) (0)
- STRUCTURAL AND DYNAMIC PROPERTIES OF LITHIUM SULFATE IN ITS SOLID ELECTROLYTE FORM (1985) (0)
- Advanced Modeling of the Human Skin Barrier (2015) (0)
- Molecular Physics Longuet-Higgins Young Author's Prize 2009 Winner's Profile (2010) (0)
- Interaction of the Inward Rectifier Potassium Channel Kir 2.2 with Phosphatidylserine (2014) (0)
- Ab initio molecular dynamics study of the E2 and Sn2 reaction between X-+CH3CH2Y (2003) (0)
- Surfactant Association: Recent Theoretical and Experimental Developments (1991) (0)
- Calculation of the free energy of binding of DNA bases on a single-wall carbon nanotube (2009) (0)
- Systematic investigation of the electronic and structural properties of chloride ion in aqueous solution by advanced density functional (2014) (0)
- Diabatic Electron-Ion Recombination in a Polar Solvent (1988) (0)
- Self assembly of natural and synthetic membranes using coarse grain models (2008) (0)
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Other Resources About Michael L. Klein
What Schools Are Affiliated With Michael L. Klein?
Michael L. Klein is affiliated with the following schools:
- University of California, Berkeley
- Rutgers University
- University of Oxford
- University of Bristol
- ETH Zurich
- École Polytechnique Fédérale de Lausanne
- Tel Aviv University
- International School for Advanced Studies
- University of Brasília
- Temple University
- University of Oulu
- Leiden University
- University of Pennsylvania
