Gregory A. Voth

Q: What Schools Are Affiliated With Gregory A. Voth

Gregory A. Voth is affiliated with the following schools: University of California, Berkeley, Università della Svizzera italiana, California Institute of Technology, University of Chicago, Cornell University, Kyoto University, Colorado School of Mines, Reed College, Haverford College, Hebrew University of Jerusalem, University of Kansas, Eindhoven University of Technology, Nankai University, Texas Tech University, Wesleyan University, University of Utah, University of Pennsylvania

Gregory A. Voth's AcademicInfluence.com Rankings

Gregory A. Voth

Chemistry

#901

World Rank

#1471

Historical Rank

#379

USA Rank

Physical Chemistry

#71

World Rank

#90

Historical Rank

#28

USA Rank

chemistry Degrees

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Chemistry

Gregory A. Voth's Degrees

PhD Chemistry California Institute of Technology
Bachelors Chemistry University of California, Berkeley

Why Is Gregory A. Voth Influential?

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According to Wikipedia, Gregory A. Voth is a theoretical chemist and Haig P. Papazian Distinguished Service Professor of Chemistry at the University of Chicago. He is also a professor of the James Franck Institute and the Institute for Biophysical Dynamics.

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Gregory A. Voth'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

A multiscale coarse-graining method for biomolecular systems. (2005) (918)
Flexible simple point-charge water model with improved liquid-state properties. (2006) (861)
Ionic liquids. (2007) (794)
Unique spatial heterogeneity in ionic liquids. (2005) (770)
The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models. (2008) (631)
Fluid particle accelerations in fully developed turbulence (2000) (566)
On the Structure and Dynamics of Ionic Liquids (2004) (531)
Coarse-Graining of Condensed Phase and Biomolecular Systems (2008) (510)
Multiscale coarse graining of liquid-state systems. (2005) (495)
The computer simulation of proton transport in water (1999) (463)
Coarse-graining methods for computational biology. (2013) (451)
Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals (2001) (439)
Promoting transparency and reproducibility in enhanced molecular simulations (2019) (437)
Measurement of particle accelerations in fully developed turbulence (2001) (417)
The formulation of quantum statistical mechanics based on the Feynman path centroid density. II. Dynamical properties (1994) (411)
Rigorous formulation of quantum transition state theory and its dynamical corrections (1989) (410)
Multiscale modeling of biomolecular systems: in serial and in parallel. (2007) (403)
Molecular dynamics simulation of nanostructural organization in ionic liquid/water mixtures. (2007) (379)
Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: a new method for force-matching. (2004) (356)
Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics (2002) (353)
Tail aggregation and domain diffusion in ionic liquids. (2006) (341)
Multistate Empirical Valence Bond Model for Proton Transport in Water (1998) (333)
Molecular Dynamics Simulation of Ionic Liquids: The Effect of Electronic Polarizability (2004) (316)
Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions (2001) (312)
Computer simulation of proton solvation and transport in aqueous and biomolecular systems. (2006) (309)
The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models. (2008) (294)
The formulation of quantum statistical mechanics based on the Feynman path centroid density. IV. Algorithms for centroid molecular dynamics (1994) (284)
The quantum dynamics of an excess proton in water (1996) (269)
Special pair dance and partner selection: elementary steps in proton transport in liquid water. (2008) (262)
Understanding ionic liquids through atomistic and coarse-grained molecular dynamics simulations. (2007) (251)
Proton solvation and transport in aqueous and biomolecular systems: insights from computer simulations. (2007) (247)
The curious case of the hydrated proton. (2012) (247)
A second generation multistate empirical valence bond model for proton transport in aqueous systems (2002) (235)
A derivation of centroid molecular dynamics and other approximate time evolution methods for path integral centroid variables (1999) (223)
Mixed atomistic and coarse-grained molecular dynamics: simulation of a membrane-bound ion channel. (2006) (223)
Direct observation of Bin/amphiphysin/Rvs (BAR) domain-induced membrane curvature by means of molecular dynamics simulations (2006) (219)
Anisotropic Particles in Turbulence (2017) (218)
Structural Basis of Membrane Bending by the N-BAR Protein Endophilin (2012) (213)
The hydrated proton at the water liquid/vapor interface (2004) (211)
When Physics Takes Over: BAR Proteins and Membrane Curvature. (2015) (210)
A bond-order analysis of the mechanism for hydrated proton mobility in liquid water. (2005) (209)
An improved multistate empirical valence bond model for aqueous proton solvation and transport. (2008) (201)
A new perspective on quantum time correlation functions (1993) (200)
Further developments in the local-orbital density-functional-theory tight-binding method (2001) (199)
The formulation of quantum statistical mechanics based on the Feynman path centroid density. III. Phase space formalism and analysis of centroid molecular dynamics (1994) (195)
Well-tempered metadynamics converges asymptotically. (2014) (195)
Mechanism of membrane curvature sensing by amphipathic helix containing proteins. (2011) (187)
Experimental measurements of stretching fields in fluid mixing. (2002) (186)
Allostery of actin filaments: molecular dynamics simulations and coarse-grained analysis. (2005) (183)
Coarse-grained modeling of the actin filament derived from atomistic-scale simulations. (2006) (180)
The 2018 biomembrane curvature and remodeling roadmap (2018) (176)
An accurate and simple quantum model for liquid water. (2006) (172)
The properties of water: insights from quantum simulations. (2009) (172)
Molecular dynamics simulations of imidazolium-based ionic liquid/water mixtures: Alkyl side chain length and anion effects (2010) (172)
Modeling real dynamics in the coarse-grained representation of condensed phase systems. (2006) (170)
A quantum model for water: Equilibrium and dynamical properties (1997) (168)
The vibrational spectrum of the hydrated proton: Comparison of experiment, simulation, and normal mode analysis (2002) (168)
Lagrangian acceleration measurements at large Reynolds numbers (1998) (168)
Hydroxide Solvation and Transport in Anion Exchange Membranes. (2016) (167)
Path integral centroid variables and the formulation of their exact real time dynamics (1999) (165)
Friction Mediates Scission of Tubular Membranes Scaffolded by BAR Proteins (2017) (160)
Rotation rate of rods in turbulent fluid flow. (2012) (159)
Multiscale coarse-graining and structural correlations: connections to liquid-state theory. (2007) (157)
Coarse-grained peptide modeling using a systematic multiscale approach. (2007) (156)
Structure of the liquid-vacuum interface of room-temperature ionic liquids: a molecular dynamics study. (2006) (154)
The formation and dynamics of proton wires in channel environments. (2001) (151)
Quantum effects in liquid water from an ab initio-based polarizable force field. (2007) (147)
Multiscale coarse-graining of ionic liquids. (2006) (146)
The mechanism of proton exclusion in aquaporin channels (2004) (144)
Atomic crystal and molecular dynamics simulation structures of human carbonic anhydrase II: insights into the proton transfer mechanism. (2007) (143)
A systematic methodology for defining coarse-grained sites in large biomolecules. (2008) (143)
The Mechanism of Hydrated Proton Transport in Water (2000) (141)
Mechanism and Determinants of Amphipathic Helix-Containing Protein Targeting to Lipid Droplets. (2018) (138)
Characterization of the solvation and transport of the hydrated proton in the perfluorosulfonic acid membrane nafion. (2006) (138)
Mechanism of fast proton transport along one-dimensional water chains confined in carbon nanotubes. (2010) (136)
The properties of ion-water clusters. I. The protonated 21-water cluster. (2005) (132)
Coarse-grained free energy functions for studying protein conformational changes: a double-well network model. (2007) (132)
Probing selected morphological models of hydrated Nafion using large-scale molecular dynamics simulations. (2010) (131)
Linear aggregation of proteins on the membrane as a prelude to membrane remodeling (2013) (131)
Systematic multiscale parameterization of heterogeneous elastic network models of proteins. (2008) (129)
The Theory of Ultra-Coarse-Graining. 1. General Principles. (2013) (129)
Multiscale Coarse-Graining of Mixed Phospholipid/Cholesterol Bilayers. (2006) (129)
Membrane tension controls the assembly of curvature-generating proteins (2015) (127)
A comparative study of imaginary time path integral based methods for quantum dynamics. (2006) (123)
Mechanistic insights into cobalt( II / III )-catalyzed C – H oxidation: a combined theoretical and experimental study † (2015) (120)
Multiscale Coarse-Graining of the Protein Energy Landscape (2010) (119)
Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring (2013) (118)
The theory of electron transfer reactions: what may be missing? (2003) (114)
Proton solvation and transport in hydrated nafion. (2011) (114)
Exact exchange in ab initio molecular dynamics: An efficient plane-wave based algorithm (1998) (113)
Effective force coarse-graining. (2009) (112)
Applications of higher order composite factorization schemes in imaginary time path integral simulations (2001) (112)
Nucleotide-dependent conformational states of actin (2009) (111)
Hybrid Ab-Initio/Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-Centered Density Matrix Propagation (ADMP) Approach (2004) (111)
Infrared spectroscopy and hydrogen-bond dynamics of liquid water from centroid molecular dynamics with an ab initio-based force field. (2009) (111)
Path‐Integral Centroid Methods in Quantum Statistical Mechanics and Dynamics (2007) (110)
Coarse-grained simulation reveals key features of HIV-1 capsid self-assembly (2016) (108)
A role for a specific cholesterol interaction in stabilizing the Apo configuration of the human A(2A) adenosine receptor. (2009) (107)
PROTON TRANSFER IN THE ENZYME CARBONIC ANHYDRASE : AN AB INITIO STUDY (1998) (107)
The formulation of quantum statistical mechanics based on the Feynman path centroid density. V. Quantum instantaneous normal mode theory of liquids (1994) (106)
How curvature-generating proteins build scaffolds on membrane nanotubes (2016) (106)
Systematic coarse-graining of nanoparticle interactions in molecular dynamics simulation. (2005) (103)
Bridging microscopic and mesoscopic simulations of lipid bilayers. (2002) (103)
Proton transport behavior through the influenza A M2 channel: insights from molecular simulation. (2007) (103)
The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials. (2010) (102)
Internal granular dynamics, shear-induced crystallization, and compaction steps. (2003) (102)
Factors influencing local membrane curvature induction by N-BAR domains as revealed by molecular dynamics simulations. (2008) (101)
Excess proton solvation and delocalization in a hydrophilic pocket of the proton conducting polymer membrane nafion. (2005) (99)
The multiscale coarse-graining method. IV. Transferring coarse-grained potentials between temperatures. (2009) (99)
Systematic coarse-graining of a multicomponent lipid bilayer. (2009) (98)
The Multiscale Coarse‐Graining Method (2012) (98)
Efficient, Regularized, and Scalable Algorithms for Multiscale Coarse-Graining. (2010) (97)
Hydrated excess proton at water-hydrophobic interfaces. (2009) (97)
Membrane remodeling from N-BAR domain interactions: insights from multi-scale simulation. (2007) (95)
Coarse-graining of multiprotein assemblies. (2012) (93)
Systematic multiscale simulation of membrane protein systems. (2009) (92)
Ligand-dependent activation and deactivation of the human adenosine A(2A) receptor. (2013) (92)
Simple reversible molecular dynamics algorithms for Nosé-Hoover chain dynamics (1997) (92)
Time correlation function and path integral analysis of quantum rate constants (1989) (92)
Car–Parrinello molecular dynamics simulation of liquid water: New results (2002) (92)
On the representability problem and the physical meaning of coarse-grained models. (2016) (91)
Actin filament remodeling by actin depolymerization factor/cofilin (2010) (90)
Nanostructural organization in acetonitrile/ionic liquid mixtures: molecular dynamics simulations and optical Kerr effect spectroscopy. (2012) (89)
Shape-dependence of particle rotation in isotropic turbulence (2014) (88)
A centroid molecular dynamics study of liquid para-hydrogen and ortho-deuterium. (2004) (87)
Coarse-grained modeling of the self-association of therapeutic monoclonal antibodies. (2012) (86)
Calculation of solvent free energies for heterogeneous electron transfer at the water–metal interface: Classical versus quantum behavior (1995) (86)
Molecular dynamics simulation of proton transport through the influenza A virus M2 channel. (2002) (86)
Smart resolution replica exchange: an efficient algorithm for exploring complex energy landscapes. (2007) (86)
Propensity of Hydrated Excess Protons and Hydroxide Anions for the Air-Water Interface. (2015) (85)
Ab initio molecular-dynamics simulation of aqueous proton solvation and transport revisited. (2005) (85)
Fascin- and α-Actinin-Bundled Networks Contain Intrinsic Structural Features that Drive Protein Sorting (2016) (84)
Alignment of vorticity and rods with Lagrangian fluid stretching in turbulence (2013) (84)
A Multiscale Coarse-Graining Study of the Liquid/Vacuum Interface of Room-Temperature Ionic Liquids with Alkyl Substituents of Different Lengths (2008) (84)
Efficient and Minimal Method to Bias Molecular Simulations with Experimental Data. (2014) (83)
Lamellipodium is a myosin-independent mechanosensor (2018) (82)
Solvent-free lipid bilayer model using multiscale coarse-graining. (2009) (81)
Mixing rates and symmetry breaking in two-dimensional chaotic flow (2003) (81)
Understanding the role of amphipathic helices in N-BAR domain driven membrane remodeling. (2013) (81)
Peptide folding using multiscale coarse-grained models. (2008) (80)
Molecular Dynamics Simulations of Proton Transport in 3M and Nafion Perfluorosulfonic Acid Membranes (2013) (80)
A Feynman path centroid dynamics approach for the computation of time correlation functions involving nonlinear operators (2000) (80)
Quantum-mechanical reaction rate constants from centroid molecular dynamics simulations (2001) (79)
A unified framework for quantum activated rate processes. I. General theory (1996) (78)
Defining coarse-grained representations of large biomolecules and biomolecular complexes from elastic network models. (2009) (78)
Advances in coarse-grained modeling of macromolecular complexes. (2018) (78)
Molecular dynamics simulation of proton transport near the surface of a phospholipid membrane. (2002) (78)
Elucidation of the proton transport mechanism in human carbonic anhydrase II. (2009) (77)
On the amphiphilic behavior of the hydrated proton: an ab initio molecular dynamics study (2005) (77)
Hydrated Excess Protons Can Create Their Own Water Wires (2014) (75)
Coupling field theory with continuum mechanics: a simulation of domain formation in giant unilamellar vesicles. (2005) (75)
Dynamic force matching: A method for constructing dynamical coarse-grained models with realistic time dependence. (2015) (75)
Multiscale coarse-graining of monosaccharides. (2007) (74)
Protein-mediated transformation of lipid vesicles into tubular networks. (2013) (74)
New insights into BAR domain-induced membrane remodeling. (2009) (73)
The role of amino acid sequence in the self-association of therapeutic monoclonal antibodies: insights from coarse-grained modeling. (2013) (73)
A novel method for simulating quantum dissipative systems (1996) (72)
Multiscale simulation reveals a multifaceted mechanism of proton permeation through the influenza A M2 proton channel (2014) (71)
Computer simulation of explicit proton translocation in cytochrome c oxidase: the D-pathway. (2005) (71)
Multiscale computer simulation of the immature HIV-1 virion. (2010) (71)
Modeling the free energy surfaces of electron transfer in condensed phases (2000) (71)
Ab initio molecular dynamics simulation of the Cu(110)–water interface (2001) (70)
A Feynman Path Integral Formulation of Quantum Mechanical Transition State Theory (1993) (70)
Origins of proton transport behavior from selectivity domain mutations of the aquaporin-1 channel. (2006) (69)
Ab initio molecular dynamics simulation of the Ag(111)-water interface (2001) (69)
Charge delocalization in proton channels, I: the aquaporin channels and proton blockage. (2007) (69)
Kinetics of proton migration in liquid water. (2010) (69)
Rotation and alignment of rods in two-dimensional chaotic flow (2010) (69)
Proton Transport Mechanism of Perfluorosulfonic Acid Membranes (2014) (68)
Semiclassical approximations to quantum dynamical time correlation functions (1995) (68)
Mechanisms of passive ion permeation through lipid bilayers: insights from simulations. (2006) (68)
Ab initio centroid molecular dynamics: a fully quantum method for condensed-phase dynamics simulations (1999) (68)
Fitting coarse-grained distribution functions through an iterative force-matching method. (2013) (68)
A linear-scaling self-consistent generalization of the multistate empirical valence bond method for multiple excess protons in aqueous systems. (2005) (67)
Gating of the mechanosensitive channel protein MscL: the interplay of membrane and protein. (2008) (67)
A unified framework for quantum activated rate processes. II. The nonadiabatic limit (1997) (67)
Infrared Spectrum of the Hydrated Proton in Water. (2011) (67)
Pseudopotentials for centroid molecular dynamics: Application to self-diffusion in liquid para-hydrogen (1996) (66)
KINETIC MONTE CARLO–MOLECULAR DYNAMICS APPROACH TO MODEL SOOT INCEPTION (2004) (66)
Effective force field for liquid hydrogen fluoride from ab initio molecular dynamics simulation using the force-matching method. (2005) (66)
A multiscale coarse-grained model of the SARS-CoV-2 virion (2020) (66)
Enhancement of proton conductance by mutations of the selectivity filter of aquaporin-1. (2011) (65)
Insights into the mechanism of proton transport in cytochrome c oxidase. (2012) (65)
Role of Presolvation and Anharmonicity in Aqueous Phase Hydrated Proton Solvation and Transport. (2016) (65)
A Failure of Continuum Theory: Temperature Dependence of the Solvent Reorganization Energy of Electron Transfer in Highly Polar Solvents (1999) (65)
Acid activation mechanism of the influenza A M2 proton channel (2016) (65)
The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations. (2010) (65)
The properties of ion-water clusters. II. Solvation structures of Na+, Cl-, and H+ clusters as a function of temperature. (2006) (64)
Ab Initio Calculations of Reactive Pathways for α-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (α-HMX) (2000) (64)
Storage of an excess proton in the hydrogen-bonded network of the d-pathway of cytochrome C oxidase: identification of a protonated water cluster. (2007) (64)
Transition-Tempered Metadynamics: Robust, Convergent Metadynamics via On-the-Fly Transition Barrier Estimation. (2014) (63)
A Hybrid Approach for Highly Coarse-grained Lipid Bilayer Models. (2013) (63)
Feynman path integral approach for studying intramolecular effects in proton-transfer reactions (1991) (62)
The multiscale challenge for biomolecular systems: coarse-grained modeling (2006) (62)
Molecular dynamics simulation of the energetic room-temperature ionic liquid, 1-hydroxyethyl-4-amino-1,2,4-triazolium nitrate (HEATN). (2008) (62)
A theory for the activated barrier crossing rate constant in systems influenced by space and time dependent friction (1994) (62)
Transferable Coarse-Grained Models for Ionic Liquids. (2009) (61)
Multiscale reactive molecular dynamics. (2012) (61)
Measurements of the coupling between the tumbling of rods and the velocity gradient tensor in turbulence (2014) (60)
Hybrid coarse-graining approach for lipid bilayers at large length and time scales. (2009) (60)
Vibrational energy relaxation of Si-H stretching modes on the H/Si(111)1×1 surface (1993) (60)
A path integral study of electronic polarization and nonlinear coupling effects in condensed phase proton transfer reactions (1994) (60)
Competition between Tropomyosin, Fimbrin, and ADF/Cofilin drives their sorting to distinct actin filament networks (2017) (60)
A theory for adiabatic bond breaking electron transfer reactions at metal electrodes (1998) (59)
Structure and dynamics of hydronium in the ion channel gramicidin A. (1996) (59)
Semiclassical molecular dynamics computation of spontaneous light emission in the condensed phase: Resonance Raman spectra (2001) (59)
Unraveling the Mystery of ATP Hydrolysis in Actin Filaments (2014) (59)
Early stages of the HIV-1 capsid protein lattice formation. (2012) (59)
Intrinsic bending and structural rearrangement of tubulin dimer: molecular dynamics simulations and coarse-grained analysis. (2008) (59)
A Multi-State Empirical Valence Bond Model for Weak Acid Dissociation in Aqueous Solution† (2001) (59)
Quantum time correlation functions and classical coherence (1998) (58)
Mechanoregulated inhibition of formin facilitates contractile actomyosin ring assembly (2017) (58)
Classical and Quantum Simulation of Electron Transfer Through a Polypeptide (1999) (57)
Immature HIV-1 lattice assembly dynamics are regulated by scaffolding from nucleic acid and the plasma membrane (2017) (57)
Emerging methods for multiscale simulation of biomolecular systems (2007) (57)
Properties of hydrated excess protons near phospholipid bilayers. (2010) (57)
Mesoscale Simulation of Proton Transport in Proton Exchange Membranes (2012) (57)
A Combined Metadynamics and Umbrella Sampling Method for the Calculation of Ion Permeation Free Energy Profiles. (2011) (57)
An analysis of hydrated proton diffusion in ab initio molecular dynamics. (2015) (57)
A coarse-grained model for double-helix molecules in solution: spontaneous helix formation and equilibrium properties. (2005) (57)
An electrochemically and thermally switchable donor-acceptor [c2]daisy chain rotaxane. (2014) (57)
Hierarchical coarse-graining strategy for protein-membrane systems to access mesoscopic scales. (2010) (57)
Application of the SCC-DFTB method to hydroxide water clusters and aqueous hydroxide solutions. (2013) (56)
Measurements of the solid-body rotation of anisotropic particles in 3D turbulence (2014) (56)
A quantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid water. (2010) (56)
Structure and dynamics of the actin filament. (2010) (56)
Ab initio molecular dynamics: Propagating the density matrix with gaussian orbitals. IV. Formal analysis of the deviations from born‐oppenheimer dynamics (2002) (55)
The highly excited C–H stretching states of CHD3, CHT3, and CH3D (1984) (55)
A computer simulation model for proton transport in liquid imidazole. (2009) (55)
Classical molecular dynamics simulation of the photoinduced electron transfer dynamics of plastocyanin. (1997) (55)
Ordered clusters and dynamical states of particles in a vibrated fluid. (2002) (54)
Chemical rescue of enzymes: proton transfer in mutants of human carbonic anhydrase II. (2011) (54)
Molecular mechanism of membrane binding of the GRP1 PH domain. (2013) (54)
Proton movement and coupling in the POT family of peptide transporters (2017) (54)
Structure of hydrated Na-Nafion polymer membranes. (2005) (54)
Multiscale coupling of mesoscopic- and atomistic-level lipid bilayer simulations. (2005) (53)
Membrane Binding and Self-Association of the Epsin N-Terminal Homology Domain (2012) (53)
A solid–solid phase transition in carbon dioxide at high pressures and intermediate temperatures (2013) (53)
Optimal number of coarse-grained sites in different components of large biomolecular complexes. (2012) (53)
A Computationally Efficient Treatment of Polarizable Electrochemical Cells Held at a Constant Potential (2012) (52)
A computer simulation study of the hydrated proton in a synthetic proton channel. (2003) (52)
Membrane binding by the endophilin N-BAR domain. (2009) (52)
The Theory of Ultra-Coarse-Graining. 2. Numerical Implementation. (2014) (52)
Nanostructural organization in carbon disulfide∕ionic liquid mixtures: molecular dynamics simulations and optical Kerr effect spectroscopy. (2011) (52)
Protons may leak through pure lipid bilayers via a concerted mechanism. (2005) (52)
The multiscale coarse-graining method. VII. Free energy decomposition of coarse-grained effective potentials. (2011) (52)
IR spectral assignments for the hydrated excess proton in liquid water. (2017) (52)
Computationally Efficient Multiconfigurational Reactive Molecular Dynamics. (2012) (51)
Atom-Centered Density Matrix Propagation (ADMP): Generalizations Using Bohmian Mechanics † (2003) (51)
Orientational dynamics of water in the nafion polymer electrolyte membrane and its relationship to proton transport. (2008) (51)
A Multiscale Coarse-grained Model of the SARS-CoV-2 Virion (2020) (51)
A computer simulation study of free energy curves in heterogeneous electron transfer (1993) (50)
Interfacing continuum and molecular dynamics: An application to lipid bilayers (2001) (50)
Coarse-graining in interaction space: a systematic approach for replacing long-range electrostatics with short-range potentials. (2008) (50)
A relationship between centroid dynamics and path integral quantum transition state theory (2000) (50)
Proton conduction in exchange membranes across multiple length scales. (2012) (50)
Intricate role of water in proton transport through cytochrome c oxidase. (2010) (50)
Proton transport pathway in the ClC Cl-/H+ antiporter. (2009) (50)
A multistate empirical valence bond description of protonatable amino acids. (2006) (50)
Coupling field theory with mesoscopic dynamical simulations of multicomponent lipid bilayers. (2004) (50)
Membrane docking geometry and target lipid stoichiometry of membrane-bound PKCα C2 domain: a combined molecular dynamics and experimental study. (2010) (49)
Analytic expression for the transmission coefficient in quantum mechanical transition state theory (1990) (49)
Electronic Structure Calculation of the Structures and Energies of the Three Pure Polymorphic Forms of Crystalline HMX (2000) (49)
Intrinsic bending of microtubule protofilaments. (2011) (49)
Discovering crystals using shape matching and machine learning (2013) (48)
Quantum effects and the excess proton in water (1997) (48)
Multi-scale modeling of phase separation in mixed lipid bilayers. (2005) (47)
Hyper-parallel algorithms for centroid molecular dynamics: application to liquid para-hydrogen (1996) (47)
Molecular dynamics simulations of polyglutamine aggregation using solvent-free multiscale coarse-grained models. (2010) (47)
Inertial range scaling in rotations of long rods in turbulence. (2013) (47)
Designing free energy surfaces that match experimental data with metadynamics. (2015) (46)
Preferred orientations of His64 in human carbonic anhydrase II. (2007) (46)
The F-actin bundler α-actinin Ain1 is tailored for ring assembly and constriction during cytokinesis in fission yeast (2016) (46)
Using cavitation to measure statistics of low-pressure events in large-Reynolds-number turbulence (2000) (46)
Calculating the bulk modulus for a lipid bilayer with nonequilibrium molecular dynamics simulation. (2002) (46)
Effects of Polymer Morphology on Proton Solvation and Transport in Proton-Exchange Membranes (2012) (46)
Molecular dynamics of synthetic leucine-serine ion channels in a phospholipid membrane. (1999) (45)
On the Feynman path centroid density for Bose-Einstein and Fermi-Dirac statistics (1999) (45)
Extending the range and physical accuracy of coarse-grained models: Order parameter dependent interactions. (2017) (44)
The Theory of Ultra-Coarse-Graining. 3. Coarse-Grained Sites with Rapid Local Equilibrium of Internal States. (2017) (44)
ELECTRON TRANSFER ACROSS THE ELECTRODE/ELECTROLYTE INTERFACE : INFLUENCE OF REDOX ION MOBILITY AND COUNTERIONS (1996) (44)
A Bayesian statistics approach to multiscale coarse graining. (2008) (44)
The Theory of Ultra Coarse-graining (2013) (44)
Nature of lithium trapping sites in the quantum solids para‐hydrogen and ortho‐deuterium (1993) (44)
Proton transport pathways in [NiFe]-hydrogenase. (2012) (43)
Coarse-Grained Representations of Large Biomolecular Complexes from Low-Resolution Structural Data. (2010) (43)
Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology. (2010) (43)
Fast centroid molecular dynamics: a force-matching approach for the predetermination of the effective centroid forces. (2005) (43)
Manifestations of spatially dependent friction in classical activated rate processes (1993) (42)
Multiscale simulation of transmembrane proteins. (2007) (42)
Electrochemical Bond-Breaking Reactions: A Comparison of Large Scale Simulation Results with Analytical Theory (1999) (42)
Molecular origins of cofilin-linked changes in actin filament mechanics. (2013) (42)
Multiscale simulation of protein mediated membrane remodeling. (2010) (42)
Comparison between actin filament models: coarse-graining reveals essential differences. (2012) (42)
A second generation mesoscopic lipid bilayer model: connections to field-theory descriptions of membranes and nonlocal hydrodynamics. (2006) (41)
The Computation of Electron Transfer Rates: The Nonadiabatic Instanton Solution. (1995) (41)
Multiscale simulations reveal key features of the proton-pumping mechanism in cytochrome c oxidase (2016) (41)
Reconstructing atomistic detail for coarse-grained models with resolution exchange. (2008) (41)
Computationally Efficient Multiscale Reactive Molecular Dynamics to Describe Amino Acid Deprotonation in Proteins (2016) (41)
Delocalization and stretch-bend mixing of the HOH bend in liquid water. (2017) (41)
Loss of the F-BAR protein CIP4 reduces platelet production by impairing membrane-cytoskeleton remodeling. (2013) (41)
Role of protein interactions in defining HIV-1 viral capsid shape and stability: a coarse-grained analysis. (2010) (40)
Acceleration statistics of neutrally buoyant spherical particles in intense turbulence. (2009) (40)
Quantum Effects Strongly Influence the Surface Premelting of Ice (2008) (40)
Studies on the influence of nonlinearity in classical activated rate processes (1992) (40)
Multiscale Simulations Reveal Key Aspects of the Proton Transport Mechanism in the ClC-ec1 Antiporter. (2016) (40)
The multiscale coarse-graining method. X. Improved algorithms for constructing coarse-grained potentials for molecular systems. (2012) (40)
Water molecules in the nucleotide binding cleft of actin: effects on subunit conformation and implications for ATP hydrolysis. (2011) (39)
Quantum Dynamical Simulation of the Energy Relaxation Rate of the CN- Ion in Water (1999) (39)
Calculation of quantum activation free energies for proton transfer reactions in polar solvents (1992) (39)
Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton. (2010) (39)
Molecular dynamics simulations of human carbonic anhydrase II: Insight into experimental results and the role of solvation (1998) (39)
Coarse-graining provides insights on the essential nature of heterogeneity in actin filaments. (2012) (39)
Are many-body electronic polarization effects important in liquid water? (2007) (38)
A computational study of the closed and open states of the influenza a M2 proton channel. (2005) (38)
Actin Filament Strain Promotes Severing and Cofilin Dissociation. (2017) (38)
Simulating accidental fires and explosions (2000) (38)
Ultra-Coarse-Grained Models Allow for an Accurate and Transferable Treatment of Interfacial Systems. (2018) (38)
Quantum Properties of the Excess Proton in Liquid Water (1999) (37)
Proton Solvation and Transport in Realistic Proton Exchange Membrane Morphologies (2016) (37)
Feynman path centroid dynamics for Fermi–Dirac statistics (1999) (37)
Mesoscopic lateral diffusion in lipid bilayers. (2004) (37)
Transition-Tempered Metadynamics Is a Promising Tool for Studying the Permeation of Drug-like Molecules through Membranes. (2016) (37)
Critical comparison of approximate and accurate quantum-mechanical calculations of rate constants for a model activated reaction in solution (1992) (37)
Unraveling the role of the protein environment for [FeFe]-hydrogenase: a new application of coarse-graining. (2013) (37)
Modeling physical systems by effective harmonic oscillators: The optimized quadratic approximation (1995) (36)
Entropic forces drive clustering and spatial localization of influenza A M2 during viral budding (2018) (36)
Stretching and mixing of non-Newtonian fluids in time-periodic flows (2005) (36)
Unusual "amphiphilic" association of hydrated protons in strong acid solution. (2008) (35)
Single-Molecule Studies Reveal a Hidden Key Step in the Activation Mechanism of Membrane-Bound Protein Kinase C-α (2014) (35)
An improved Polarflex water model (2003) (34)
Redox-coupled proton pumping in cytochrome c oxidase: further insights from computer simulation. (2008) (33)
Understanding Missing Entropy in Coarse-Grained Systems: Addressing Issues of Representability and Transferability. (2019) (33)
Path integral formulation of centroid dynamics for systems obeying Bose–Einstein statistics (2001) (33)
The relative roles of acetylene and aromatic precursors during soot particle inception (2004) (33)
A perturbation theory for solvation thermodynamics: Dipolar-quadrupolar liquids (1999) (33)
Benchmark Study of the SCC-DFTB Approach for a Biomolecular Proton Channel. (2014) (32)
Quantum molecular dynamics and spectral simulation of a boron impurity in solid para-hydrogen (2000) (32)
A Multistate Empirical Valence Bond Approach to a Polarizable and Flexible Water Model (2001) (32)
Molecular transport through membranes: Accurate permeability coefficients from multidimensional potentials of mean force and local diffusion constants. (2018) (32)
Nucleotide-dependent lateral and longitudinal interactions in microtubules. (2013) (32)
Structure and dynamics of concentrated hydrochloric acid solutions. (2010) (32)
Cations Stiffen Actin Filaments by Adhering a Key Structural Element to Adjacent Subunits (2016) (32)
Nonlinear vibrational dynamics of a neon atom in fullerene (C60) (1992) (32)
Two-dimensional granular Poiseuille flow on an incline: multiple dynamical regimes. (2001) (32)
Diffusion mechanisms in smectic ionic liquid crystals: insights from coarse-grained MD simulations (2013) (32)
Key intermolecular interactions in the E. coli 70S ribosome revealed by coarse-grained analysis. (2011) (32)
TRIM5α self-assembly and compartmentalization of the HIV-1 viral capsid (2020) (32)
Interfacing molecular dynamics and macro-scale simulations for lipid bilayer vesicles. (2002) (31)
A new perspective on the coarse-grained dynamics of fluids. (2004) (31)
Long-Range Organization of Membrane-Curving Proteins (2017) (31)
The isotope substitution effect on the hydrated proton (2000) (31)
A theory for adiabatic electron transfer processes across the semiconductor/electrolyte interface (1996) (31)
Highly Scalable and Memory Efficient Ultra-Coarse-Grained Molecular Dynamics Simulations. (2014) (31)
Path integral calculation of hydrogen diffusion rates on metal surfaces (1993) (31)
Understanding the essential proton-pumping kinetic gates and decoupling mutations in cytochrome c oxidase (2017) (30)
Dynamic Protonation Dramatically Affects the Membrane Permeability of Drug-like Molecules. (2019) (30)
A silicon strip detector system for high resolution particle tracking in turbulence (2001) (30)
Conformational switching between protein substates studied with 2D IR vibrational echo spectroscopy and molecular dynamics simulations. (2010) (30)
Persistent Subdiffusive Proton Transport in Perfluorosulfonic Acid Membranes. (2014) (30)
Free energy profiles for H+ conduction in the D-pathway of Cytochrome c Oxidase: a study of the wild type and N98D mutant enzymes. (2006) (30)
Distributed Gaussian Valence Bond Surface Derived from Ab Initio Calculations. (2009) (30)
Multiscale Kinetic Modeling Reveals an Ensemble of Cl–/H+ Exchange Pathways in ClC-ec1 Antiporter (2018) (30)
Origins of enhanced proton transport in the Y7F mutant of human carbonic anhydrase II. (2008) (30)
A theory for treating spatially‐dependent friction in classical activated rate processes (1992) (30)
Systematic coarse graining of biomolecular and soft-matter systems (2007) (30)
Proton transport in carbonic anhydrase: Insights from molecular simulation. (2010) (30)
Exploring Valleys without Climbing Every Peak: More Efficient and Forgiving Metabasin Metadynamics via Robust On-the-Fly Bias Domain Restriction (2015) (30)
Examining the influence of linkers and tertiary structure in the forced unfolding of multiple-repeat spectrin molecules. (2006) (30)
A helical assembly of human ESCRT-I scaffolds reverse-topology membrane scission (2020) (30)
The Origin of Coupled Chloride and Proton Transport in a Cl–/H+ Antiporter (2016) (29)
Interactions of Protein Kinase C-α C1A and C1B Domains with Membranes: A Combined Computational and Experimental Study (2014) (29)
Effects of nonuniversal large scales on conditional structure functions in turbulence (2009) (29)
Classical And Quantum Transition State Theory For The Diffusion Of Helium In Silica Sodalite (1997) (29)
Semiclassical theory of Fermi resonance between stretching and bending modes in polyatomic molecules (1985) (29)
A Centroid Molecular Dynamics Approach for Nonadiabatic Dynamical Processes in Condensed Phases: the Spin-Boson Case† (2002) (29)
A three-dimensional potential energy surface for dissociative adsorption and associative desorption at metal electrodes (1998) (29)
Exploring the behaviour of the hydrated excess proton at hydrophobic interfaces. (2013) (29)
Simulating Protein Mediated Hydrolysis of ATP and Other Nucleoside Triphosphates by Combining QM/MM Molecular Dynamics with Advances in Metadynamics (2017) (29)
Phosphomimetic S3D cofilin binds but only weakly severs actin filaments (2017) (28)
Extension of path integral quantum transition state theory to the case of nonadiabatic activated dynamics (1999) (28)
Coarse-graining of proteins based on elastic network models (2013) (28)
A Direct Method for Incorporating Experimental Data into Multiscale Coarse-Grained Models. (2016) (28)
The semiclassical calculation of nonadiabatic tunneling rates (1998) (28)
Mesoscale Study of Proton Transport in Proton Exchange Membranes: Role of Morphology (2015) (28)
A multi-state empirical valence bond model for acid base chemistry in aqueous solution (2000) (28)
Ena/VASP processive elongation is modulated by avidity on actin filaments bundled by the filopodia cross-linker fascin (2019) (27)
Key structural features of the actin filament Arp2/3 complex branch junction revealed by molecular simulation. (2012) (27)
Measurements of the steady streaming flow around oscillating spheres using three dimensional particle tracking velocimetry (2007) (27)
A theory for time correlation functions in liquids (1995) (27)
Can the ring polymer molecular dynamics method be interpreted as real time quantum dynamics (2014) (26)
Dynamic force matching: Construction of dynamic coarse-grained models with realistic short time dynamics and accurate long time dynamics. (2016) (26)
Reconstructing protein remodeled membranes in molecular detail from mesoscopic models. (2011) (26)
Mechanical and kinetic factors drive sorting of F-actin cross-linkers on bundles (2019) (26)
Organizing membrane-curving proteins: the emerging dynamical picture. (2018) (26)
Simulation of Proton Transport in Proton Exchange Membranes with Reactive Molecular Dynamics (2016) (26)
The multiscale coarse-graining method. XI. Accurate interactions based on the centers of charge of coarse-grained sites. (2015) (26)
Computer Simulation of Proton Solvation and Transport in Aqueous and Biomolecular Systems (2006) (25)
Extending the fluctuation theorem to describe reaction coordinates. (2007) (25)
Water under the BAR. (2010) (25)
Unique elastic properties of the spectrin tetramer as revealed by multiscale coarse-grained modeling (2008) (25)
Signatures of non-universal large scales in conditional structure functions from various turbulent flows (2011) (25)
Coupling Protein Dynamics with Proton Transport in Human Carbonic Anhydrase II (2016) (25)
Insights into the cooperative nature of ATP hydrolysis in actin filaments (2018) (24)
A theory for the thermally activated rate constant in systems with spatially dependent friction (1993) (24)
An effective barrier model for describing quantum mechanical activated rate processes in condensed phases (1991) (24)
Adiabatically reduced coupled equations for intramolecular dynamics calculations (1986) (24)
Vibrational energy redistribution across a heavy atom (1989) (24)
Inertial torques and a symmetry breaking orientational transition in the sedimentation of slender fibres (2019) (23)
The quantum vibrational dynamics of Cl−(H2O)n clusters (2000) (23)
The coupled proton transport in the ClC-ec1 Cl(-)/H(+) antiporter. (2011) (23)
Exploration of transferability in multiscale coarse-grained peptide models. (2011) (23)
Chloride Enhances Fluoride Mobility in Anion Exchange Membrane/Polycationic Systems (2014) (23)
Reorganization Parameters of Electronic Transitions in Electronically Delocalized Systems. 1. Charge Transfer Reactions (2000) (23)
Off-Pathway Assembly: A Broad-Spectrum Mechanism of Action for Drugs That Undermine Controlled HIV-1 Viral Capsid Formation (2019) (22)
Molecular dynamics simulation and coarse-grained analysis of the Arp2/3 complex. (2008) (22)
Disks aligned in a turbulent channel (2015) (22)
Large-scale computer simulation of an electrochemical bond-breaking reaction (1999) (22)
Insights into the transport of aqueous quaternary ammonium cations: a combined experimental and computational study. (2014) (22)
Autoinhibition of endophilin in solution via interdomain interactions. (2013) (22)
Molecular modeling and assignment of IR spectra of the hydrated excess proton in isotopically dilute water. (2016) (22)
Amphiphilic character of the hydrated proton in methanol-water solutions. (2006) (21)
Temperature and Phase Transferable Bottom-up Coarse-Grained Models. (2020) (21)
Solvent-Free, Highly Coarse-Grained Models for Charged Lipid Systems (2014) (21)
A theory for electron transfer between an electrode and a multilevel acceptor/donor species in an electrolyte solution (1998) (21)
Extending a spectrin repeat unit. I: linear force-extension response. (2006) (21)
The computer simulation of proton transport in biomolecular systems. (2003) (21)
Multiscale model of integrin adhesion assembly (2019) (21)
Real-time image compression for high-speed particle tracking. (2007) (21)
Computer simulation of electron transfer processes across the electrode|electrolyte interface: a treatment of solvent and electrode polarizability (1998) (21)
Charge delocalization in proton channels, II: the synthetic LS2 channel and proton selectivity. (2007) (21)
Effects of fluctuating energy input on the small scales in turbulence (2013) (21)
Computational studies of proton transport through the M2 channel (2003) (21)
Solvent Free Ionic Solution Models from Multiscale Coarse-Graining. (2013) (21)
A first-principles simulation of the semiconductor/water interface (1997) (20)
A path integral Einstein model for characterizing the equilibrium states of low temperature solids (1992) (20)
Electrostatic interactions between the Bni1p Formin FH2 domain and actin influence actin filament nucleation. (2015) (20)
Communication: Improved ab initio molecular dynamics by minimally biasing with experimental data. (2016) (20)
Interfacing molecular dynamics with continuum dynamics in computer simulation: Toward an application to biological membranes (2001) (20)
Adversarial-residual-coarse-graining: Applying machine learning theory to systematic molecular coarse-graining. (2019) (20)
A theory for electron transfer across the electrode/electrolyte interface involving more than one redox ion (1997) (20)
Mixed Resolution Modeling of Interactions in Condensed-Phase Systems. (2009) (19)
Gating mechanisms during actin filament elongation by formins (2018) (19)
Proton transport under external applied voltage. (2014) (19)
Mesoscopic modeling of bacterial flagellar microhydrodynamics. (2006) (19)
Immature HIV-1 assembles from Gag dimers leaving partial hexamers at lattice edges as potential substrates for proteolytic maturation (2021) (19)
Advanced Materials for Energy-Water Systems: The Central Role of Water/Solid Interfaces in Adsorption, Reactivity, and Transport. (2021) (19)
Electron transfer activation of a second water channel for proton transport in [FeFe]-hydrogenase. (2014) (18)
Reaction‐coordinate‐dependent friction in classical activated barrier crossing dynamics: When it matters and when it doesn’t (1995) (18)
Mesoscopic coarse-grained representations of fluids rigorously derived from atomistic models. (2018) (18)
Calculation of electron spin resonance linewidths for hydrogen atom impurities in solid para‐hydrogen (1994) (18)
The mesoscopic membrane with proteins (MesM-P) model. (2017) (18)
Minimizing memory as an objective for coarse-graining. (2013) (18)
Modulating the Chemical Transport Properties of a Transmembrane Antiporter via Alternative Anion Flux (2018) (18)
Preferential Rotation of Chiral Dipoles in Isotropic Turbulence. (2016) (18)
Nucleotide regulation of the structure and dynamics of G-actin. (2014) (18)
Centroid molecular dynamics: A quantum dynamics method suitable for the parallel computer (2000) (18)
Proton Induced Conformational and Hydration Dynamics in the Influenza A M2 Channel. (2019) (17)
Bottom-up Coarse-Graining: Principles and Perspectives (2022) (17)
Structural basis for polarized elongation of actin filaments (2020) (17)
Extending a spectrin repeat unit. II: rupture behavior. (2006) (17)
LITHIUM IMPURITY RECOMBINATION IN SOLID PARA-HYDROGEN : A PATH INTEGRAL QUANTUM TRANSITION STATE THEORY STUDY (1998) (17)
Systematic Coarse-Grained Lipid Force Fields with Semiexplicit Solvation via Virtual Sites (2019) (17)
Multi-state Approach to Chemical Reactivity in Fragment Based Quantum Chemistry Calculations. (2013) (17)
Coarse-graining in interaction space: an analytical approximation for the effective short-ranged electrostatics. (2008) (17)
Quantum and classical energy transfer between ligands of a heavy metal atom (1986) (17)
Unusual Organization of I-BAR Proteins on Tubular and Vesicular Membranes (2019) (17)
Microtubule Simulations Provide Insight into the Molecular Mechanism Underlying Dynamic Instability. (2020) (16)
Unusual hydrophobic interactions in acidic aqueous solutions. (2009) (16)
A Multiscale Description of Biomolecular Active Matter: The Chemistry Underlying Many Life Processes. (2017) (16)
Potential Energy Surfaces for Chemical Reactions: An Analytical Representation from Coarse Grained Data with an Application to Proton Transfer in Water (1997) (16)
Atomic-scale characterization of mature HIV-1 capsid stabilization by inositol hexakisphosphate (IP6) (2020) (16)
Atomistic and coarse-grained analysis of double spectrin repeat units: the molecular origins of flexibility. (2007) (16)
ISOTOPE EFFECTS IN ELECTRON TRANSFER ACROSS THE ELECTRODE-ELECTROLYTE INTERFACE : A MEASURE OF SOLVENT MODE QUANTIZATION (1998) (16)
An effective Golden Rule decay rate expression for quasidissipative IVR processes (1988) (16)
Probing the molecular-scale lipid bilayer response to shear flow using nonequilibrium molecular dynamics. (2005) (16)
Multiconfigurational Coarse-Grained Molecular Dynamics (2019) (16)
Coarse-Grained Force Fields from the Perspective of Statistical Mechanics: Better Understanding of the Origins of a MARTINI Hangover (2021) (16)
Chapter 7 Multiscale Simulation of Membranes and Membrane Proteins: Connecting Molecular Interactions to Mesoscopic Behavior (2008) (16)
Spatial heterogeneity in ionic liquids (2007) (16)
Nonlinear quantum time correlation functions from centroid molecular dynamics and the maximum entropy method. (2008) (15)
A Modification of Path Integral Quantum Transition State Theory for Asymmetric and Metastable Potentials (1999) (15)
Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells (2020) (15)
Quantum Molecular Dynamics Simulations of Low-Temperature High Energy Density Matter: Solid p-H2/Li and p-H2/B (1999) (15)
Expanding the view of proton pumping in cytochrome c oxidase through computer simulation. (2012) (15)
Resolving the Structural Debate for the Hydrated Excess Proton in Water. (2021) (15)
Scale-dependent alignment, tumbling and stretching of slender rods in isotropic turbulence (2018) (15)
Effect of membrane environment on proton permeation through gramicidin A channels. (2007) (15)
Coarse-Grained Simulation of Full-Length Integrin Activation. (2019) (15)
A Theory of Electron Transfer and Steady-State Optical Spectra of Chromophores with Varying Electronic Polarizability (1999) (15)
A computer simulation method for studying the ablation of polymer surfaces by ultraviolet laser radiation (1992) (15)
First‐principles molecular dynamics study of surface vibrations and vibrational mode coupling on the H/Si(111)1×1 surface (1994) (15)
On the Feynman path centroid density as a phase space distribution in quantum statistical mechanics (1995) (14)
Experimental measurements of the collapse of a two-dimensional granular gas under gravity. (2008) (14)
Cholesterol Alters the Orientation and Activity of the Influenza Virus M2 Amphipathic Helix in the Membrane (2020) (14)
Effects of ATP and actin-filament binding on the dynamics of the myosin II S1 domain. (2013) (14)
Ab initio molecular dynamics simulation of the H/InP(100)–water interface (2002) (14)
Highly Coarse-Grained Representations of Transmembrane Proteins (2017) (13)
Ion Transport through Ultrathin Electrolyte under Applied Voltages. (2015) (13)
Influenza A M2 Inhibitor Binding Understood through Mechanisms of Excess Proton Stabilization and Channel Dynamics (2020) (13)
Failure and strengthening of granular slopes under horizontal vibration. (2006) (13)
Multiscale simulations of protein-facilitated membrane remodeling. (2016) (13)
Stretching fields and mixing near the transition to nonperiodic two-dimensional flow. (2008) (13)
Ion mixing, hydration, and transport in aqueous ionic systems. (2015) (12)
Simulation of Biomolecular Systems at Multiple Length and Time Scales (2004) (12)
Reorganization Parameters of Electronic Transitions in Electronically Delocalized Systems. 2. Optical Spectra (2000) (12)
Quantum theory of multiscale coarse-graining. (2018) (12)
Ultra-Coarse-Grained Liquid State Models with Implicit Hydrogen Bonding. (2018) (12)
On the use of Feynman–Hibbs effective potentials to calculate quantum mechanical free energies of activation (1991) (12)
Molecular and thermodynamic insights into the conformational transitions of Hsp90. (2012) (12)
A Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of Water. (2020) (12)
Structural Characterization of Protonated Water Clusters Confined in HZSM-5 Zeolites. (2021) (11)
Extracting turbulent spectral transfer from under-resolved velocity fields (2013) (11)
Coarse-graining away electronic structure: a rigorous route to accurate condensed phase interaction potentials (2012) (11)
The Multiscale Coarse- Graining Method: A Systematic Approach to Coarse-Graining (2008) (11)
Coarse-graining involving virtual sites: Centers of symmetry coarse-graining. (2019) (11)
A partial averaging strategy for low temperature Fourier path integral Monte Carlo calculations (1992) (11)
Quasidissipative intramolecular dynamics: An adiabatically reduced coupled equations approach (1987) (11)
Structure of SARS-CoV-2 M protein in lipid nanodiscs (2022) (11)
Constructing many-body dissipative particle dynamics models of fluids from bottom-up coarse-graining. (2021) (11)
Vibrational energy relaxation dynamics of C–H stretching modes on the hydrogen‐terminated H/C(111)1×1 surface (1994) (11)
Predicting the Sensitivity of Multiscale Coarse-Grained Models to their Underlying Fine-Grained Model Parameters. (2015) (10)
Design of Energetic Ionic Liquids (2007) (10)
Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data. (2017) (10)
A Multi-scale Computational Approach for Nanoparticle Growth in Combustion Environments (2005) (10)
Plastic Deformation and Fragmentation of Strained Actin Filaments. (2019) (10)
Cooperative multivalent receptor binding promotes exposure of the SARS-CoV-2 fusion machinery core (2021) (10)
Molecular interactions of the M and E integral membrane proteins of SARS-CoV-2 (2021) (10)
Multiscale Simulation Reveals Passive Proton Transport Through SERCA on the Microsecond Timescale (2020) (10)
Hydrated Proton Structure and Diffusion at Platinum Surfaces (2015) (10)
Coarse-Grained Directed Simulation. (2017) (10)
A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). I. General theory and model. (2021) (10)
Path Integral Coarse-Graining Replica Exchange Method for Enhanced Sampling. (2014) (10)
On the origin of proton mobility suppression in aqueous solutions of amphiphiles. (2013) (10)
On the relationship of classical resonances to the quantum mechanics of coupled oscillator systems (1986) (10)
Effect of active-site mutation at Asn67 on the proton transfer mechanism of human carbonic anhydrase II. (2009) (10)
Introduction: Coarse-Graining in Molecular Modeling and Simulation. (2006) (10)
Lipid-composition mediated forces can stabilize tubular assemblies of I-BAR proteins. (2020) (10)
Using deformable particles for single-particle measurements of velocity gradient tensors (2017) (9)
Molecular Origins of the Barriers to Proton Transport in Acidic Aqueous Solutions. (2020) (9)
Massively parallel linear-scaling algorithm in an ab initio local-orbital total-energy method (2003) (9)
Semiclassical Dressed State Theory for the Vibrational Excitation of a Morse Oscillator by Radiation (1985) (9)
Evaluation of nonlinear quantum time correlation functions within the centroid dynamics formulation. (2006) (9)
A reductionist perspective on quantum statistical mechanics: Coarse-graining of path integrals. (2015) (9)
Lagrangian acceleration measurements in turbulence at large Reynolds numbers (2000) (9)
The computer simulation of correlated electron transfer across the electrode/electrolyte interface involving multiple redox species (1998) (9)
Reactive Coarse-grained Molecular Dynamics. (2020) (8)
Infrared laser-induced chaos and conformational disorder in a model polymer crystal: Melting vs ablation (1990) (8)
The Properties of Water: Insights from Quantum Simulations (2009) (8)
Passive directors in turbulence (2017) (8)
Quantum mechanics/coarse-grained molecular mechanics (QM/CG-MM). (2017) (8)
Measurements of the steady streaming flow around oscillating spheres using 3 D particle tracking velocimetry (2008) (8)
Multiscale simulations reveal key features of the proton pumping mechanism in cytochrome c oxidase (2016) (8)
Water-Assisted Proton Transport in Confined Nanochannels (2020) (8)
Binding mechanism of the matrix domain of HIV-1 gag on lipid membranes (2020) (8)
Preferred Orientations of His-64 in Human Carbonic Anhydrase II (2008) (8)
Reactive Flux Calculations of Methyl Vinyl Ketone Reacting with Cyclopentadiene in Water (1999) (8)
The dynamic stress responses to area change in planar lipid bilayer membranes. (2005) (8)
Key Factors Governing Initial Stages of Lipid Droplet Formation (2021) (7)
New Developments in the Theoretical Description of Charge‐Transfer Reactions in Condensed Phases (2003) (7)
Effect of Solvent on Semiconductor Surface Electronic States: A First-Principles Study. (1995) (7)
Iteratively determined effective Hamiltonians for the adiabatically reduced coupled equations approach to intramolecular dynamics calculations (1986) (7)
Rotational dynamics of rod particles in fluid flows (2013) (7)
Quantum and classical simulations of an excess proton in water (1998) (7)
Numerical approaches for computing nonadiabatic electron transfer rate constants (2002) (7)
Using Machine Learning to Greatly Accelerate Path Integral Ab Initio Molecular Dynamics. (2021) (7)
Compatible observable decompositions for coarse-grained representations of real molecular systems. (2019) (7)
Structural basis of fast- and slow-severing actin–cofilactin boundaries (2021) (7)
A Feynman Path Integral Approach for Calculating Quantum Rate Constants in Complex Systems (1991) (7)
Correction to The Theory of Ultra-Coarse-Graining. 3. Coarse-Grained Sites with Rapid Local Equilibrium of Internal States. (2018) (7)
Precision Measurements of Stretching and Compression in Fluid Mixing (2001) (7)
Superposition State Molecular Dynamics. (2005) (7)
Strain and rupture of HIV-1 capsids during uncoating (2021) (7)
The hopping mechanism of the hydrated excess proton and its contribution to proton diffusion in water. (2020) (7)
Visualization of collisional substructure in granular shock waves. (2008) (7)
Response to “Comment on ‘A centroid molecular dynamics study of liquid para-hydrogen and ortho-deuterium’ ” [J. Chem. Phys. 122, 057101 (2005)] (2005) (7)
What Coordinate Best Describes the Affinity of the Hydrated Excess Proton for the Air-Water Interface? (2020) (7)
A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). II. Temperature transferability and structural properties at low temperature. (2021) (7)
Compressive and Tensile Deformations Alter ATP Hydrolysis and Phosphate Release Rates in Actin Filaments. (2021) (6)
Multiscale simulation of actin filaments and actin-associated proteins (2018) (6)
Methods for Measuring the Orientation and Rotation Rate of 3D-printed Particles in Turbulence. (2016) (6)
A quantitative paradigm for water-assisted proton transport through proteins and other confined spaces (2021) (6)
Physical Characterization of Triolein and Implications for Its Role in Lipid Droplet Biogenesis (2021) (6)
Emergent scar lines in chaotic advection of passive directors (2017) (6)
Seipin transmembrane segments critically function in triglyceride nucleation and lipid droplet budding from the membrane (2021) (6)
Local conformational dynamics regulating transport properties of a Cl−/H+ antiporter (2020) (6)
Approximate coupled equations for multiphoton processes induced by one or more lasers (1986) (6)
Feynman Path Centroid Dynamics (2002) (5)
The dependence of the potential of mean force on the solvent friction: Consequences for condensed phase activated rate theories (1993) (5)
Aqueous solutions and their interfaces. (2009) (5)
Static and Dynamic Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature with Path Integral Simulations at Ambient Temperature. (2022) (5)
Computational Studies of Lipid Droplets (2022) (5)
Accelerated Superposition State Molecular Dynamics for Condensed Phase Systems. (2008) (5)
Response to “Comment on ‘Simple reversible molecular dynamics algorithms for Nosé–Hoover chain dynamics’ ” [J. Chem. Phys. 110, 3623 (1999)] (1999) (5)
Efficient Multistate Reactive Molecular Dynamics Approach Based on Short-Range Effective Potentials. (2010) (5)
Erratum: “Ab initio molecular-dynamics simulation of aqueous proton solvation and transport revisited” [J. Chem. Phys. 123, 044505 (2005)] (2006) (5)
Preservation of HIV-1 Gag Helical Bundle Symmetry by Bevirimat Is Central to Maturation Inhibition (2021) (5)
Anisotropic Motions of Fibrils Dictated by Their Orientations in the Lamella: A Coarse-Grained Model of a Plant Cell Wall. (2020) (5)
Orientation patterns of non-spherical particles in turbulence (2017) (5)
Path integral molecular dynamics simulation of solid para-hydrogen with an aluminum impurity (2002) (5)
Density Functional Theory-based Quantum Mechanics/Coarse-grained Molecular Mechanics: Theory and Implementation. (2020) (5)
Ena/VASP processive elongation is modulated by avidity on actin filaments bundled by the filopodia crosslinker fascin (2018) (5)
Transient violations of the second law of thermodynamics in protein unfolding examined using synthetic atomic force microscopy and the fluctuation theorem. (2007) (5)
Combining the semiclassical initial value representation with centroid dynamics (2004) (4)
Integral equation calculation of solvent activation free energies for electron- and proton-transfer reactions (1993) (4)
A TIME-SCALE PROBLEM FOR THE FORMATION OF SOOT PRECURSORS IN PREMIXED FLAMES (2003) (4)
Activated I-BAR IRSp53 clustering controls the formation of VASP-actin–based membrane protrusions (2022) (4)
A THEORY FOR THE QUANTUM ACTIVATED RATE CONSTANT IN DISSIPATIVE SYSTEMS (1996) (4)
Can quantum transition state theory be defined as an exact t = 0+ limit? (2015) (4)
Integrin-Based Mechanosensing through Conformational Deformation. (2021) (4)
Erratum: “A unified framework for quantum activated rate processes. II. The nonadiabatic limit” [J. Chem. Phys. 106, 1769 (1997)] (1998) (4)
A semiclassical reactive flux method for the calculation of condensed phase activated rate constants (1994) (4)
Non-uniqueness of quantum transition state theory and general dividing surfaces in the path integral space. (2017) (4)
Extending parallel scalability of LAMMPS and multiscale reactive molecular simulations (2012) (4)
Supercharged Assembly: A Broad-Spectrum Mechanism of Action for Drugs that Undermine Controlled HIV-1 Viral Capsid Formation (2019) (4)
Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory (2021) (4)
Cooperative multivalent receptor binding promotes exposure of the SARS-CoV-2 fusion machinery core (2022) (4)
Computer Simulation of Electrochemical Processes (1998) (4)
Feynman path centroid methods for condensed phase quantum dynamics (1998) (4)
Simulations of granular gravitational collapse. (2013) (4)
Key computational findings reveal proton transfer as driving the functional cycle in the phosphate transporter PiPT (2021) (4)
Understanding dynamics in coarse-grained models. I. Universal excess entropy scaling relationship. (2022) (4)
Formin Cdc12's specific actin assembly properties are tailored for cytokinesis in fission yeast. (2021) (4)
A variational model for the thermodynamical and structural properties of impurities in low temperature solids (1993) (4)
Coarse-grained Force Fields from the Perspective of Statistical Mechanics: Better Understanding the Origins of a MARTINI Hangover (2020) (4)
An efficient and accurate implementation of centroid molecular dynamics using a Gaussian approximation. (2005) (4)
Role of solvation structure in the shuttling of the hydrated excess proton (2017) (3)
Signatures of non-universal large scales in conditional structure functions from eight different turbulent flows (2010) (3)
The structure, catalytic mechanism, and inhibitor identification of phosphatidylinositol remodeling MBOAT7 (2022) (3)
New and notable: key new insights into membrane targeting by proteins. (2013) (3)
A Quantitative Paradigm for Water Assisted Proton Transport Through Proteins and Other Confined Spaces (2021) (3)
Proton Coupling and the Multiscale Kinetic Mechanism of a Peptide Transporter. (2022) (3)
Prion-like low complexity regions enable avid virus-host interactions during HIV-1 infection (2022) (3)
Modeling condensed-phase chemistry through molecular dynamics simulation (2003) (3)
Correction to “Proton Solvation and Transport in Hydrated Nafion” (2011) (3)
Multiscale Simulation of Hydroxide Solvation and Transport in Anion Exchange Membranes (2011) (3)
Synthesis, Characterization, and Simulation of Four-Armed Megamolecules. (2021) (3)
Self-consistent harmonic theory of solvation in glassy systems: Classical solvation (2000) (3)
Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface (2021) (3)
Ion Permeation, Selectivity, and Electronic Polarization in Fluoride Channels. (2022) (3)
Orientation statistics of non-spherical particles sedimenting in turbulence (2016) (3)
Reactive molecular dynamics models from ab initio molecular dynamics data using relative entropy minimization. (2017) (3)
Mechanical and kinetic factors drive sorting of F-actin crosslinkers on bundles (2018) (3)
OKE Spectroscopy and Molecular Dynamics Simulations of Nonpolar and Polar Molecules in Ionic Liquids (2012) (3)
Molecular interactions of the M and E integral membrane proteins of SARS-CoV-2. (2021) (3)
Inositol Hexakisphosphate (IP6) Accelerates Immature HIV-1 Gag Protein Assembly toward Kinetically Trapped Morphologies (2022) (3)
Cover Picture: Nanostructural Organization in Acetonitrile/Ionic Liquid Mixtures: Molecular Dynamics Simulations and Optical Kerr Effect Spectroscopy (ChemPhysChem 7/2012) (2012) (2)
Critical mechanistic features of HIV-1 viral capsid assembly (2022) (2)
Ion Permeation, Selectivity, and Electronic Polarization in Fluoride Channels (2021) (2)
Coarse-Grained Analysis and Modeling of Nucleotide-Dependent Changes in F-Actin (2012) (2)
Understanding Dynamics in Coarse-Grained Models: II. Coarse-Grained Diffusion Modeled Using Hard Sphere Theory (2022) (2)
Invited) Thin Robust Anion Exchange Membranes for Fuel Cell Applications (2014) (2)
Erratum: A solid–solid phase transition in carbon dioxide at high pressures and intermediate temperatures (2015) (2)
Utilizing Machine Learning to Greatly Expand the Range and Accuracy of Bottom-Up Coarse-Grained Models through Virtual Particles. (2022) (2)
Vibrational energy relaxation dynamics of SiH stretching modes on stepped H/Si(111) 1×1 surfaces (1995) (2)
Computer Simulations of Proton Transport Through the M2 Channel of the Influenza A Virus (2005) (2)
Multiscale Simulation of an Influenza A M2 Channel Mutant Reveals Key Features of Its Markedly Different Proton Transport Behavior (2021) (2)
Lord Kelvin's isotropic helicoid (2020) (2)
Designing Alkaline Exchange Membranes from Scratch (2011) (2)
Molecular Dynamics Simulations of Hydroxide Solvation and Transport in Anionic Exchange Membranes (2013) (2)
Charge-Transfer Dynamics in Blue Copper Proteins: Experiment and Simulation (1996) (2)
Interfacial solvation and slow transport of hydrated excess protons in non-ionic reverse micelles. (2020) (2)
Erratum: “A relationship between centroid dynamics and path integral quantum transition state theory” [J. Chem. Phys. 112, 8747 (2000)] (2001) (2)
Special Issue on Free Energy. (2014) (2)
Measurements of Accelerations of Large Neutrally-buoyant Particles in Intense Turbulence (2009) (1)
Multiscale Simulation of Multiprotein Assemblies: The Challenges of Ultra-Coarse-Graining (2013) (1)
Molecular Dynamics Simulations of Proton Transport in 3 M and Na fi on Per fl uorosulfonic Acid Membranes (2013) (1)
Membrane-mediated forces can stabilize tubular assemblies of I-Bar proteins (2020) (1)
Development of an All-Atom/Coarse Grain, Mixed Resolution Model for Proteins and their Environment (2014) (1)
Multiscale Molecular Simulations at the Petascale (Parallelization of Reactive Force Field Model for Blue Gene/Q) (2013) (1)
Using Cavitation as a Probe of Low-Pressure Filaments in Turbulence (2000) (1)
Coarse-graining of many-body path integrals: Theory and numerical approximations. (2019) (1)
Scalable Software for Quantum Molecular Dynamics (2001) (1)
Friction Mediates Scission of Membrane Nanotubes Scaffolded by BAR Proteins (2017) (1)
Alignment of Disks with Lagrangian Stretching in Turbulence (2015) (1)
S 1 Supplementary Information Effective Force Coarse-Graining (2009) (1)
Classical Ab Initio Molecular Dynamics Run at an Elevated Temperature is Not a Good Model for the Nuclear Quantum Effects in Water at Ambient Temperature (2021) (1)
Author response: Competition between Tropomyosin, Fimbrin, and ADF/Cofilin drives their sorting to distinct actin filament networks (2017) (1)
The lamellipodium is a myosin independent mechanosensor (2017) (1)
New Insights into the Conformational Activation of Full-Length Integrin (2017) (1)
Proton Coupling and the Multiscale Kinetic Mechanism of a Peptide Transporter (2021) (1)
Actin Filament Nucleation is Influenced by Electrostatic Interactions with the Bni1p Formin FH2 Domain (2015) (1)
Experimental and Theoretical Probing of Molecular Dynamics at Catalytic and Ionic Liquid Interfaces (2014) (1)
Centroid Molecular Dynamics Can Be Greatly Accelerated through Neural Network Learned Centroid Forces Derived from Path Integral Molecular Dynamics. (2022) (1)
Fundamental Studies of Alkaline Exchange Membranes towards Optimization in a Fuel Cell Environment (2013) (1)
Exploration of the flow field around an oscillating sphere using 3D particle tracking velocimetry (2004) (1)
Explaining classifiers to understand coarse-grained models (2021) (1)
Design of Energetic Ionic Liquids (2010) (1)
Effects of Particle Size on Acceleration Measurements in Intense Turbulence (2008) (1)
Progress towards Robust Anion Exchange Membranes for Fuel Cell Applications (2013) (1)
Understanding Ionic Liquids Through Atomistic and Coarse-Grained Molecular Dynamics Simulations (2008) (1)
WORKSHOP ON TIME-DEPENDENT QUANTUM MOLECULAR DYNAMICS (1999) (1)
Accurate pKa Calculations in Proteins with Reactive Molecular Dynamics Provide Physical Insight Into the Electrostatic Origins of Their Values. (2022) (1)
Simulation of proton exchange at the mineral water interface (2014) (0)
Chaotic Mixing of Viscoelastic Flows [1] (2003) (0)
Accelerations of Finite Size Particles in Turbulence (1999) (0)
How Shape, Flexibility, and Crowding affect Curvature Sensing and Generation by Generic Scaffolding Proteins (2019) (0)
Proton Transport Through Channels: Insights and Surprises from Molecular Simulation (2010) (0)
Integrin Catch Bond Kinetics Mediate Mechanosensing during Cell Spreading (2017) (0)
Fluctuations in the energy input determine Kolmogorov constants in turbulence (2013) (0)
CONDENSED-PHASE CHEMISTRY THROUGH MOLECULAR DYNAMICS SIMULATION (2003) (0)
Understanding the Role of RNA in Driving the Clustering of HIV Gag Molecules using Coarse-Grained Molecular Dynamics Models (2014) (0)
Systematic Coarse-graining of Molecular Dynamics Simulations (2015) (0)
Third generation multi-state empircal valence bond model for bulk water Molecular dynamics simulations of multiple protons in bulk water (2003) (0)
3D Particle Tracking in Turbulent Flows using Real-time Image Compression (2006) (0)
Multiscale Kinetic Modeling of a Cl - /H + Antiporter: Integrating Simulation and Experiment to Characterize A Complex Ion Exchange Process (2018) (0)
Measuring anisotropy as a function of scale in turbulence using 3D particle tracking (2012) (0)
Rotation rate of rods in turbulent flow (2011) (0)
Mechanoregulated inhibition of formin facilitates contractile actomyosin ring assembly (2017) (0)
Simultaneous measurements of velocity gradients and tumbling motion of rods in 3D turbulence (2014) (0)
Granular Couette Flow at High Shear Rates (2002) (0)
Measuring the orientation and rotation rate of 3D printed particles in turbulent flow (2015) (0)
Design of Energetic Ionic Liquids (2008) (0)
Computer for AB Initio Molecular Dynamics Simulations (1999) (0)
What is coarse-graining and can it be done rigorously ? (0)
Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface (2021) (0)
Size effects in the turbulent tumbling of thin rods and large particles (2017) (0)
Relating Molecular Interactions with N-BAR Domains to the Mesoscopic Nature of Membrane Remodeling (2012) (0)
Designing a Robust Micromixer Based on Fluid Stretching (2010) (0)
Molecular dynamics of synthetic ion channels in a lipid membrane (2000) (0)
Gravitational-Inelastic Collapse of a Granular Gas (2006) (0)
Structure and function of lipid droplet assembly complexes (2023) (0)
Endophilin N-BAR Domains-induced Membrane Remodeling Revealed by Molecular Dynamics Simulations (2009) (0)
Exploring the Morphological Landscape of Self-Assembled Hiv-1 Proteins from a Coarse-Grained Perspective (2021) (0)
Voth Lightning Talk Slide NSF-SSE OAC-1740211 (2018) (0)
Measuring the effects of finite length of rods on rotation rate in turbulent flow (2012) (0)
Can quantum transition state theory be defined as a t=0+ limit? (2015) (0)
Visualizing Orientation Fields of Fibers Advected in Turbulent and Chaotic Flows (2017) (0)
Proton Transport Pathways in [NiFe]-Hydrogenase B (2012) (0)
The Internal Structure and Velocity Distribution of a Granular Shock (2005) (0)
Models of Heterogenous Actin Filaments (2012) (0)
Computer Simulation of Proton Transport in Fuel Cell Membranes (Final Report) (2020) (0)
Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface (2021) (0)
Multiscale simulations of viruses (2022) (0)
TRIM5α self-assembly and compartmentalization of the HIV-1 viral capsid (2020) (0)
Mesoscale Simulations of Hydroxide Transport in Polymeric Anion Exchange Membranes (2011) (0)
A helical assembly of human ESCRT-I scaffolds reverse-topology membrane scission (2020) (0)
Experimental measurements of flow topology in chaotic mixing (2002) (0)
Molecular motors work with protein scaffolds to drive fission of membrane tubules. (2015) (0)
Experimental measurements of the collapse of a 2D granular gas under gravity (2008) (0)
Computer Simulations of Proton Channels (2002) (0)
Rotation rate of tracer and long rods in turbulence (2013) (0)
Quantum Rate Theory: A Path Integral Centroid Perspective (2005) (0)
Measurements of inertial range scaling in rotations of rigid particles in turbulence (2016) (0)
Mechanism of Protein Targeting to Lipid Droplets (2018) (0)
Quantum Mechanical Calculations of Tunneling Rates in Condensed Phase Systems (1994) (0)
Effects of Large Scale Intermittency on Small Scale Turbulence (2007) (0)
New Materials Design (2001) (0)
Measurements of the Motion and Orientation of Rods in 2D Chaotic flow (2009) (0)
Coarse-Grained Molecular Dynamics Simulations of TRIM5α Self-Assembly and Restriction of HIV (2020) (0)
Systematic Coarse-Graining of Biomolecular Systems (2009) (0)
Unveiling the Catalytic Mechanism of GTP Hydrolysis in Microtubules (2023) (0)
Molecular Dynamics Simulation of the ENTH Domain on Lipid Bilayer (2009) (0)
Protein aggregation and protein-membrane interactions of the matrix (MA) domain of HIV-1 Gag protein (2018) (0)
Quantum Dynamical Simulations of Charge Transport and Energy Relaxation in the Condensed Phase (2000) (0)
The Mechanism of Action for Drugs that Undermine HIV-1 Viral Capsid Formation and Activity: Insights from Large-Scale Coarse-Grained Simulations (2019) (0)
Computer Simulation of Excess Proton Solvation and Transport (2006) (0)
Proton Solvation and Transport in Aqueous Environments (2005) (0)
A Computational Cluster for Multiscale Simulations of Ionic Liquids (2008) (0)
Membrane Remodeling By N-bar Domains At All Scales: Theory And Simulation Of The Ensemble Effect (2009) (0)
The orientation field of fibers advected by a two-dimensional chaotic flow (2016) (0)
Inverse Coarse-Graining: A New Tool for Molecular Design (2010) (0)
Chaotic mixing of polymer solutions: Transport, local flow analysis, and time reversibility (2004) (0)
Single particle measurements of material line stretching in turbulence: Experiments (2015) (0)
How Does Electronic Polarizability or Scaled-Charge Affect the Interfacial Properties of Room Temperature Ionic Liquids? (2023) (0)
Theoretical Studies of the Dynamics of Condensed Phase High Energy Density Materials. (1997) (0)
Selective Targeting of Lipid Droplets by Proteins (2016) (0)
Organization of Upstream ESCRT Machinery at the HIV-1 Budding Site (2022) (0)
Measurements of orientation, sedimentation, and dispersal of ramified particles in isotropic turbulence (2017) (0)
Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface (2021) (0)
Statistical Mechanical Design Principles for Coarse-Grained Interactions across Different Conformational Free Energy Surfaces. (2023) (0)
Shaping and scission of membranes with BAR domain proteins (2015) (0)
The Role of Intermolecular Interactions in the Polymerization of Actin by Formins (2017) (0)
A multiscale coarse-grained model of the nuclear pore complex and HIV-1 capsid interaction (2022) (0)
Simulation Reveals Fundamental Behavior of the Actin Filament and Arp2/3 Branch Junction (2010) (0)
S 1 Supporting information for : Pd ( II ) and Ni ( II ) complexes featuring a “ phosphasalen ” ligand : synthesis and DFT study (2011) (0)
Alignment and rotation of anisotropic particles in complex flows (2016) (0)
Free Energy Calculations along Complex Proton Transport Pathways (2010) (0)
Computational Modeling of Ena/VASP Interacting with Actin Filament to Understand its Processivity (2018) (0)
Role of gRNA binding in HIV-1 Gag assembly process. (2023) (0)
Technologies for Developing Predictive Atomistic and Coarse-Grained Force Fields for Ionic Liquid Property Prediction (2008) (0)
Generation and control of cellular protrusions (2022) (0)
Defense Technical Information Center Compilation Part Notice ADP 023774 TITLE : Design of Energetic Ionic Liquids (0)
Publisher’s Note: “Ab initio molecular dynamics simulation of the H/InP(100)–water interface” [J. Chem. Phys. 117, 872 (2002)] (2002) (0)
Measuring anisotropy of conditional structure functions in turbulence using real-time image compression (2010) (0)
Exploring Protein Conformational Change Using The Double Well Network Model (2009) (0)
Measuring the effects of large scale intermittency on the small scales of turbulent flows (2013) (0)
1 Spatial Heterogeneity in Ionic Liquids (2011) (0)
Organization of I-BAR Proteins on Tubular and Vesicular Membranes (2018) (0)
Experimental And Theoretical Study Of Charge-transfer Dynamics In Biue Copper Proteins (1997) (0)
Theoretical Studies of Intramolecular Dynamics and Energy Redistribution (1987) (0)
Computational Model of RGD-Containing Computational Model of RGD-Containing Peptides and Their Effects on Integrin Binding (2019) (0)
Measurements of Inertial Torques on Sedimenting Fibers (2017) (0)
Quantum Simulations of Low Temperature High Energy Density Matter (2004) (0)
Computational Model of Integrin Clustering in Response to Actin Turnover (2017) (0)
F eb 2 00 2 O rdered clusters and dynam icalstates ofparticles in a vibrated uid (0)
Computer Simulations of Low Temperature High Energy Density Materials (1997) (0)
Rotations of long, inertialess rods in turbulence (2016) (0)
Folding Dynamics and Its Intermittency in Turbulence. (2023) (0)
Measurements of Anisotropy in Turbulence using SO(3) decomposition (2012) (0)
Generalized Transition State Theory Treatment of Water-Assisted Proton Transport Processes in Proteins. (2022) (0)
Measuring the rotation rate of rod-shaped particles in 3D turbulence (2010) (0)
Quaternary Phosphonium Based Hydroxide Exchange Membranes: Synthesis, MEA Performance, and Hydroxide Transport Studies (2010) (0)
Quantifying the Effects of Large Scale Intermittency in Turbulence (2010) (0)
Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface (2021) (0)
Systematic Coarse-Graining of Peptides to Understand their Effective Molecular Interactions (2009) (0)
Specific Cation Binding Stiffens Actin Filaments by Adhering D-Loops to Adjacent Monomers (2016) (0)
Experimental measurements of time dependent structure in shock waves and gravitational‐collapse of a granular gas (2009) (0)
Membrane Curvature - the Assembler of Proteins (2015) (0)
Design of Energetic Ionic Liquids (Preprint) (2008) (0)
Mechanism of Proton Transport in Proton Exchange Membranes: Insights from Computer Simulation (2010) (0)
Coarse-Grained and Atomistic Simulations of the Mature HIV Capsid and Related Restriction Factors (2019) (0)
Static and Dynamic Statistical Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature With Path Integral Simulations at Ambient Temperature (2022) (0)
Multi-Scale Simulation of High Energy Density Ionic Liquids (2007) (0)
Multiscale Simulation of Protein Assemblies (2019) (0)
Simultaneous measurements of velocity gradients and rod rotation in 3D turbulence (2013) (0)
Lagrangian Measurements of Vorticity and the Rotational Dyanmics of Anisotropic Particles in Turbulence (2012) (0)
Computational Studies in Molecular Geochemistry and Biogeochemistry (2006) (0)
Final Report: Computer Simulation of Proton Transport in Fuel Cell Membranes (2020) (0)
Understanding the Essential Nature of the Hydrated Excess Proton Through Simulation and Interpretation of Recent Spectroscopic Experiments (2021) (0)
Orientations of High-Concentration Fibers in Turbulence (2018) (0)
Activation of Integrin: A Multiscale Computational Study (2016) (0)
Probing endophilin-mediated endocytosis via molecular dynamics simulations. (2023) (0)
If Water Boils at 100[degrees]c, How Can a Glass Full of Water Evaporate at Room Temperature? - Why Do Glaciers Look Blue? - How Many Substances, Besides Water, Are Less Dense in Their Solid State Than in Their Liquid State? (2006) (0)
Acidic Conditions Impact Hydrophobe Transfer across the Oil-Water Interface in Unusual Ways. (2023) (0)
CPSF6 assembly dynamics and binding avidity on HIV-1 capsid are regulated by interactions between prion-like low complexity regions. (2023) (0)
Conformational Transitions of Heat Shock Proteins: The Case of Hsp90 (2012) (0)
Reactive Molecular Dynamics Simulations of Proton Exchange Membranes (2012) (0)
Multiscale Simulation of Proteins at the Membrane-Cytoskeleton Interface (2017) (0)
Modeling Synthesized Protein Megamolecules: Structure, Dynamics, and Functions (2020) (0)
Experimental measurement of the stress tensor in a granular gas (2009) (0)
What correlations between velocity differences and velocity sums tell us about small scale universality (2011) (0)
Preferential sampling of Lagrangian velocity gradients by tumbling rods in turbulence (2014) (0)
Precision 3D measurements of the flow around oscillating spheres (2003) (0)
Clustering Instability of Fiber Suspensions in Turbulent Shear Flows (2019) (0)
Design Principles for Functionalized Surfaces (2018) (0)
Statistics of Lagrangian Variables in High Reynolds Number Turbulence (2000) (0)
Atomistic Simulations of Hydroxide Solvation and Transport in Anionic Exchange Membranes with Benzyltrimethylammoinum Cations (2011) (0)
Integrin-Based Mechanosensing is Mediated by Conformational Activation (2018) (0)
Theoretical and experimental comparisons of simple peptide-membrane systems; towards defining the reaction space: general discussion. (2021) (0)
Highly parallel proton transport simulations on Blue Gene/Q (2013) (0)
The role of protein interactions in HIV-1 Capsid Shape and Stability: A Multiscale Analysis (2009) (0)
All-Atom Simulation and Coarse-Grained Analysis of the Rigor Actomyosin System (2013) (0)
Unraveling N-BAR Domain Initiated Membrane Remodeling (2011) (0)
Quantum simulation of heterogeneous electron transfer free energies at the water-metal interface (1994) (0)
The Effect of Intermolecular Interactions in the Elongation Rates of Actin Filament by Formins (2017) (0)
Workstation Cluster For High Energy Density Matter Simulations (1999) (0)
DoD High Performance Computing Challenge Project (1999) (0)
PNAS Plus Significance Statements (2018) (0)
Using machine learning to drive computational discovery in self-organizing material systems (2014) (0)
Reshaping Biological Membranes: From Molecular Interactions to Macroscopic Mechanics (2014) (0)
Where Do We Get the Helium We Use (2006) (0)
Measurements of Deformations of Fibers and Multi-armed Particles in Fluid Flows (2019) (0)
Computational studies of the dynamics of SARS-CoV-2 spike, membrane, and nucleocapsid proteins (2022) (0)
Lipid-Lipid and Lipid-Protein Interactions of the Matrix Domain of HIV-Gag at the Viral Assembly Site (2019) (0)
Mechanical and Kinetic Factors Drive Sorting of Actin Crosslinkers (2019) (0)
Orientation of finite Reynolds number anisotropic particles settling in turbulence (2023) (0)
Design of Energetic Ionic Liquids (Challenge Project C2H) (Preprint) (2007) (0)
Coarse-Graining of Imaginary Time Feynman Path Integrals: Inclusion of Intramolecular Interactions and Bottom-up Force-Matching. (2022) (0)
\textbf{Creating a Community to Strengthen the Broader Impacts of Condensed Matter Physics Research} (2016) (0)
Modeling the Cooperativity of Tropomyosin Binding to Actin Filaments (2017) (0)
Multiscale simulation of actin filaments and actin-associated proteins (2018) (0)
Nano Carbon Particles in the Atmosphere: Formation and Transformation (2004) (0)
Simulating Protein-Mediated Membrane Remodeling at Multiple Scales (2018) (0)
Systematically Defining Coarse-Grained Representations of Large Biomolecular Complexes (2010) (0)
The Role of Conformational Change and Key Glutamic Acid Residues in the ClC-ec1 Antiporter. (2023) (0)
Real-time Image Compression for Lagrangian Particle Tracking (2007) (0)
Systematic Approach to Coarse-Graining of Molecular Descriptions and Interactions with Applications to Lipid Membranes (2008) (0)
Theory and Simulation of Biomolecular Systems: The Multiscale Challenge (2014) (0)
Understanding the mechanisms of increased pathogenicity and virulence of SARS-CoV-2 Delta and Omicron variants (2023) (0)
Transient Water Wires Mediate Selective Proton Transport in Designed Channel Proteins (2022) (0)
Scar lines and topological singularities in the orientation field of fibers advected in fluid flows (2017) (0)
Molecular Dynamics of Bond-Braking Electron-Transfer Reactions at Metal-Liquid Interfaces (2000) (0)
Semiclassical Reactive Flux Method for the Calculation ONR N 00014-92-J-1243 of Condensed Phase Activated Rate Constants (0)
Editorial overview: COSB biophysical and computational methods. (2018) (0)
Systematic Coarse-graining and Multiscale Modeling of Soft Matter [PowerPoint Submission] (2006) (0)
Multiscale Simulation of Proton Exchange Membranes (2011) (0)
Reynolds number scaling of Lagrangian accelerations (1999) (0)
Two point correlations between velocity sums and differences in turbulence (2012) (0)
Submission PDF Entropic Forces Drive Clustering and Spatial Localization of Influenza A M 2 During Viral Budding (0)
Modulating the Chemical Transport Properties of the CLC Antiporter via Alternative Anion Flux and Mutation (2019) (0)
Ultra-coarse-grained (UCG) models for biomolecular simulations (2017) (0)
Effects of Inhomogeneity and Large Scale Intermittency on Small Scale Turbulence (2008) (0)
Structure of SARS-CoV-2 M protein in lipid nanodiscs (2023) (0)
NANO HIGHLIGHT Nano Carbon Particles in the Atmosphere: Formation and Transformation NSF NIRT Grant EEC030443 (2005) (0)
Coarse-Grained Simulations of Membrane Remodeling by Bar Domains (2011) (0)
Chloride Enhances Fluoride Transport in Anion Exchange Membranes (2014) (0)
PROOF COPY 509037JCP Modeling the free energy surfaces of electron transfer (2000) (0)
Modeling Protein-Lipid Interactions during Viral Assembly of SARS-CoV-2 (2021) (0)
Lagrangian Stretching and the Dynamics of Anisotropic Particles in Turbulence (2015) (0)
Inertial torque on a squirmer (2022) (0)
CHSSI: Scalable Software for Bridging Atomistic and Continuum Simulations (2005) (0)
Inertial Range Scaling of Rotation Rates of Particles in Turbulence (2015) (0)
Immature HIV-1 assembles from Gag dimers leaving partial hexamers at lattice edges as substrates for proteolytic maturation (2020) (0)
Molecular origin of the proton selectivity in the human voltage-gated proton channel. (2023) (0)
Simulations of N-BAR Protein Interactions with Membranes. (2018) (0)
Molecular Dynamics Simulation of Excess Proton Solvation and Transport in Polymer Electrolyte Membranes (2006) (0)
Ligand binding by the small multidrug-resistant transporter EmrE. (2023) (0)
Molecular Simulations of Proton and Hydroxide Transport in Fuel Cell Membranes (2015) (0)

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