Qiang Cui
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Qiang Cuichemistry Degrees
Chemistry
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Computational Chemistry
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Chemical Engineering
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Chemistry
Qiang Cui's Degrees
- PhD Chemistry Stanford University
- Masters Chemical Engineering Stanford University
- Bachelors Chemical Engineering Tsinghua University
Why Is Qiang Cui Influential?
(Suggest an Edit or Addition)Qiang Cui'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
- CHARMM: The biomolecular simulation program (2009) (6525)
- DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB). (2011) (716)
- Allostery and cooperativity revisited (2008) (586)
- A QM/MM Implementation of the Self-Consistent Charge Density Functional Tight Binding (SCC-DFTB) Method (2001) (466)
- Normal mode analysis : theory and applications to biological and chemical systems (2005) (332)
- FTO-Mediated Formation of N6-Hydroxymethyladenosine and N6-Formyladenosine in Mammalian RNA (2013) (309)
- Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications (2016) (245)
- Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes. (2006) (243)
- Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications (2014) (230)
- Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction. (2007) (229)
- A coarse-grained normal mode approach for macromolecules: an efficient implementation and application to Ca(2+)-ATPase. (2002) (208)
- Structural insight into substrate preference for TET-mediated oxidation (2015) (191)
- A new coarse-grained model for water: the importance of electrostatic interactions. (2010) (158)
- Density functional tight binding: application to organic and biological molecules (2014) (145)
- A dynamic analysis of the rotation mechanism for conformational change in F(1)-ATPase. (2002) (141)
- pKa calculations in solution and proteins with QM/MM free energy perturbation simulations: a quantitative test of QM/MM protocols. (2005) (141)
- A normal mode analysis of structural plasticity in the biomolecular motor F(1)-ATPase. (2004) (140)
- Molecular properties from combined QM/MM methods. I. Analytical second derivative and vibrational calculations (2000) (129)
- Molecular Properties from Combined QM/MM Methods. 2. Chemical Shifts in Large Molecules (2000) (126)
- A critical evaluation of different QM/MM frontier treatments with SCC-DFTB as the QM method. (2005) (124)
- Hydrogen elimination from a hydroxycyclopentadienyl ruthenium(II) hydride: study of hydrogen activation in a ligand-metal bifunctional hydrogenation catalyst. (2005) (123)
- Specific Reaction Parametrization of the AM1/d Hamiltonian for Phosphoryl Transfer Reactions: H, O, and P Atoms. (2007) (123)
- Iron-Catalyzed Oxidation Intermediates Captured in a DNA Repair Dioxygenase (2010) (120)
- "Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis. (2006) (120)
- Is a “Proton Wire” Concerted or Stepwise? A Model Study of Proton Transfer in Carbonic Anhydrase (2003) (119)
- Parametrization of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological Applications (2014) (115)
- A Theoretical Analysis of the Proton and Hydride Transfer in Liver Alcohol Dehydrogenase (LADH) (2002) (115)
- Modeling zinc in biomolecules with the self consistent charge‐density functional tight binding (SCC‐DFTB) method: Applications to structural and energetic analysis (2003) (113)
- Structural analysis and modeling reveals new mechanisms governing ESCRT-III spiral filament assembly (2014) (108)
- Reliable treatment of electrostatics in combined QM/MM simulation of macromolecules. (2005) (106)
- Optimization and evaluation of a coarse-grained model of protein motion using x-ray crystal data. (2006) (106)
- Molecular orbital study of H2 and CH4 activation on small metal clusters. I. Pt, Pd, Pt2, and Pd2 (1998) (104)
- Biological Responses to Engineered Nanomaterials: Needs for the Next Decade (2015) (102)
- Does arginine remain protonated in the lipid membrane? Insights from microscopic pKa calculations. (2008) (102)
- Reconciling the “old” and “new” views of protein allostery: A molecular simulation study of chemotaxis Y protein (CheY) (2006) (100)
- Quantum mechanics/molecular mechanics studies of triosephosphate isomerase-catalyzed reactions: effect of geometry and tunneling on proton-transfer rate constants. (2002) (100)
- Protein structural variation in computational models and crystallographic data. (2006) (99)
- The missing link between thermodynamics and structure in F1-ATPase (2003) (98)
- The spin-forbidden reaction CH(2Π)+N2→HCN+N(4S) revisited. II. Nonadiabatic transition state theory and application (1999) (96)
- Reduction of imines by hydroxycyclopentadienyl ruthenium hydride: intramolecular trapping evidence for hydride and proton transfer outside the coordination sphere of the metal. (2005) (92)
- Importance of van der Waals Interactions in QM/MM Simulations. (2004) (89)
- Density functional tight binding: values of semi-empirical methods in an ab initio era. (2014) (88)
- How does bone sialoprotein promote the nucleation of hydroxyapatite? A molecular dynamics study using model peptides of different conformations. (2010) (87)
- Toward theoretical analysis of long-range proton transfer kinetics in biomolecular pumps. (2006) (85)
- Analysis of functional motions in Brownian molecular machines with an efficient block normal mode approach: myosin-II and Ca2+ -ATPase. (2004) (85)
- Free energy perturbation calculations with combined QM/MM potentials complications, simplifications, and applications to redox potential calculations (2003) (84)
- Molecular Simulation of Water and Hydration Effects in Different Environments: Challenges and Developments for DFTB Based Models (2014) (84)
- Discovery and mechanistic study of Al(III)-catalyzed transamidation of tertiary amides. (2008) (83)
- Many local motions cooperate to produce the adenylate kinase conformational transition. (2010) (83)
- QM/MM free energy simulations: recent progress and challenges (2016) (83)
- Application of the SCC-DFTB method to neutral and protonated water clusters and bulk water. (2011) (82)
- Amino acids with an intermolecular proton bond as proton storage site in bacteriorhodopsin (2008) (80)
- Antibiotic deactivation by a dizinc beta-lactamase: mechanistic insights from QM/MM and DFT studies. (2007) (78)
- Description of phosphate hydrolysis reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) theory. 1. Parameterization. (2008) (78)
- Molecular mechanisms for intrafibrillar collagen mineralization in skeletal tissues. (2015) (78)
- A finite element framework for studying the mechanical response of macromolecules: application to the gating of the mechanosensitive channel MscL. (2006) (76)
- Triosephosphate isomerase: a theoretical comparison of alternative pathways. (2001) (76)
- Substrate conformational transitions in the active site of chorismate mutase: Their role in the catalytic mechanism (2001) (76)
- Stabilization of different types of transition states in a single enzyme active site: QM/MM analysis of enzymes in the alkaline phosphatase superfamily. (2013) (75)
- Molecular Orbital Study of the Mechanism of Platinum(0)-Catalyzed Alkene and Alkyne Diboration Reactions (1997) (75)
- Mechanochemical Coupling in the Myosin Motor Domain. II. Analysis of Critical Residues (2006) (75)
- Relationship between surface functional properties and flexibility of soy protein isolate-glucose conjugates (2019) (74)
- Application of elastic network models to proteins in the crystalline state. (2009) (73)
- Mechanochemical coupling in myosin: A theoretical analysis with molecular dynamics and combined QM/MM reaction path calculations (2004) (73)
- Proton transfer in carbonic anhydrase is controlled by electrostatics rather than the orientation of the acceptor. (2008) (72)
- A New Coarse-Grained Force Field for Membrane-Peptide Simulations. (2011) (72)
- Interpreting correlated motions using normal mode analysis. (2006) (72)
- Curvature generation and pressure profile modulation in membrane by lysolipids: insights from coarse-grained simulations. (2009) (72)
- QM/MM analysis suggests that Alkaline Phosphatase (AP) and nucleotide pyrophosphatase/phosphodiesterase slightly tighten the transition state for phosphate diester hydrolysis relative to solution: implication for catalytic promiscuity in the AP superfamily. (2012) (72)
- WHY DO PT(PR3)2 COMPLEXES CATALYZE THE ALKYNE DIBORATION REACTION, BUT THEIR PALLADIUM ANALOGUES DO NOT? A DENSITY FUNCTIONAL STUDY (1998) (71)
- pKa calculations with QM/MM free energy perturbations (2003) (70)
- Perspective: Quantum mechanical methods in biochemistry and biophysics. (2016) (70)
- Kinetic isotope effects for concerted multiple proton transfer: a direct dynamics study of an active-site model of carbonic anhydrase II. (2003) (69)
- N2 CLEAVAGE BY THREE-COORDINATE GROUP 6 COMPLEXES. W(III) COMPLEXES WOULD BE BETTER THAN MO(III) COMPLEXES (1995) (68)
- Extensive conformational transitions are required to turn on ATP hydrolysis in myosin. (2008) (68)
- What is so special about Arg 55 in the catalysis of cyclophilin A? insights from hybrid QM/MM simulations. (2003) (65)
- Benchmark calculations of proton affinities and gas-phase basicities of molecules important in the study of biological phosphoryl transfer. (2005) (65)
- Combining implicit solvation models with hybrid quantum mechanical/molecular mechanical methods: A critical test with glycine (2002) (65)
- Dynamics and number of trans-SNARE complexes determine nascent fusion pore properties (2018) (65)
- Ab initio MO studies on the photodissociation of C2H2 from the S1 (1Au) state. Non-adiabatic effects and S-T interaction (1996) (63)
- TiIV-mediated reactions between primary amines and secondary carboxamides: amidine formation versus transamidation. (2007) (61)
- Comparison of mode analyses at different resolutions applied to nucleic acid systems. (2005) (60)
- Relationship between Molecular Flexibility and Emulsifying Properties of Soy Protein Isolate-Glucose Conjugates. (2019) (59)
- Identification of the Ah-receptor structural determinants for ligand preferences. (2012) (58)
- Preferential interactions between small solutes and the protein backbone: a computational analysis. (2010) (57)
- Promoting modes and demoting modes in enzyme-catalyzed proton transfer reactions: A study of models and realistic systems (2002) (57)
- Microscopic pKa analysis of Glu286 in cytochrome c oxidase (Rhodobacter sphaeroides): toward a calibrated molecular model. (2009) (57)
- UO₂²⁺ uptake by proteins: understanding the binding features of the super uranyl binding protein and design of a protein with higher affinity. (2014) (56)
- Proton storage site in bacteriorhodopsin: new insights from quantum mechanics/molecular mechanics simulations of microscopic pK(a) and infrared spectra. (2011) (56)
- pKa analysis for the zinc-bound water in human carbonic anhydrase II: Benchmark for "multiscale" QM/MM simulations and mechanistic implications. (2007) (55)
- Why do arginine and lysine organize lipids differently? Insights from coarse-grained and atomistic simulations. (2013) (55)
- Catalysis and specificity in enzymes: a study of triosephosphate isomerase and comparison with methyl glyoxal synthase. (2003) (54)
- Conformational disorder enhances electron transfer through alkyl monolayers: ferrocene on conductive diamond. (2013) (54)
- First-Principles United Atom Force Field for the Ionic Liquid BMIM(+)BF4(-): An Alternative to Charge Scaling. (2016) (54)
- Changing hydration level in an internal cavity modulates the proton affinity of a key glutamate in cytochrome c oxidase (2013) (53)
- Proton transfer function of carbonic anhydrase: Insights from QM/MM simulations. (2010) (53)
- Density Functional Study on the Mechanism of Palladium(0)-Catalyzed Thioboration Reaction of Alkynes. Differences between Pd(0) and Pt(0) Catalysts and between Thioboration and Diboration (1998) (53)
- Mechanochemical Coupling in the Myosin Motor Domain. I. Insights from Equilibrium Active-Site Simulations (2006) (52)
- Skip residues modulate the structural properties of the myosin rod and guide thick filament assembly (2015) (49)
- The vibrational spectra of protonated water clusters: a benchmark for self-consistent-charge density-functional tight binding. (2007) (49)
- Ab initio MO studies on the photodissociation of C2H2 from the S1(1Au) state. II. Mechanism involving triplet states (1997) (49)
- pKa of residue 66 in Staphylococal nuclease. I. Insights from QM/MM simulations with conventional sampling. (2008) (49)
- Molecular Orbital Study of H2 and CH4 Activation on Small Metal Clusters. 2. Pd3 and Pt3 (1998) (47)
- Normal-mode analysis suggests protein flexibility modulation throughout RNA polymerase's functional cycle. (2004) (46)
- Hydrogen-Bond Networks near Supported Lipid Bilayers from Vibrational Sum Frequency Generation Experiments and Atomistic Simulations. (2018) (46)
- Different states of synaptotagmin regulate evoked versus spontaneous release (2016) (46)
- Sustainable Nanotechnology: Opportunities and Challenges for Theoretical/Computational Studies. (2016) (44)
- Functional plasticity and evolutionary adaptation of allosteric regulation (2020) (44)
- Gating mechanisms of mechanosensitive channels of large conductance, I: a continuum mechanics-based hierarchical framework. (2008) (43)
- Activation mechanism of a signaling protein at atomic resolution from advanced computations. (2007) (43)
- The hydrolysis activity of adenosine triphosphate in myosin: a theoretical analysis of anomeric effects and the nature of the transition state. (2009) (42)
- Anionic Phospholipids Stabilize RecA Filament Bundles in Escherichia coli. (2015) (41)
- N6-methyldeoxyadenosine directs nucleosome positioning in Tetrahymena DNA (2018) (41)
- Combining ab initio and density functional theories with semiempirical methods (2002) (40)
- Biomolecular QM/MM Simulations: What Are Some of the "Burning Issues"? (2021) (40)
- Membrane-mediated protein-protein interactions and connection to elastic models: a coarse-grained simulation analysis of gramicidin A association. (2013) (40)
- Structure and dynamics underlying elementary ligand binding events in human pacemaking channels (2016) (39)
- Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization. (2015) (39)
- Glu-286 rotation and water wire reorientation are unlikely the gating elements for proton pumping in cytochrome C oxidase. (2011) (38)
- Direct readout of heterochromatic H3K9me3 regulates DNMT1-mediated maintenance DNA methylation (2020) (38)
- Quantum Effects in Cation Interactions with First and Second Coordination Shell Ligands in Metalloproteins (2015) (38)
- Understanding the role of active-site residues in chorismate mutase catalysis from molecular-dynamics simulations. (2003) (38)
- Infrared spectral marker bands characterizing a transient water wire inside a hydrophobic membrane protein. (2014) (38)
- Small molecule‐mediated control of hydroxyapatite growth: Free energy calculations benchmarked to density functional theory (2014) (37)
- Antibiotic binding to dizinc beta-lactamase L1 from Stenotrophomonas maltophilia: SCC-DFTB/CHARMM and DFT studies. (2007) (37)
- Dynamics of X+CH4 (X=H,O,Cl) reactions: how reliable is transition state theory for fine-tuning potential energy surfaces? (2006) (36)
- Ab initio MO studies on the photodissociation of the methoxy family CX3Y (X H, F; Y O, S) from the Ã2A1 state (1996) (36)
- Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules (2017) (35)
- Artificial Intracellular Filaments. (2020) (35)
- Leaving Group Ability Observably Affects Transition State Structure in a Single Enzyme Active Site. (2016) (35)
- Evaluating elastic network models of crystalline biological molecules with temperature factors, correlated motions, and diffuse x-ray scattering. (2010) (35)
- Lipid Corona Formation from Nanoparticle Interactions with Bilayers (2018) (34)
- Sequence-dependent interaction of β-peptides with membranes. (2010) (34)
- Predicting the Structure-Activity Relationship of Hydroxyapatite-Binding Peptides by Enhanced-Sampling Molecular Simulation. (2016) (34)
- Driving Force for the Association of Hydrophobic Peptides: The Importance of Electrostatic Interactions in Coarse-Grained Water Models (2011) (33)
- DNMT1 reads heterochromatic H4K20me3 to reinforce LINE-1 DNA methylation (2021) (33)
- Ultrasonication effects on physicochemical and emulsifying properties of Cyperus esculentus seed (tiger nut) proteins (2021) (33)
- Ab initio molecular orbital studies on the structure, energies, and photodissociation of the electronic excited states of C2H (1998) (33)
- Electronic properties and desolvation penalties of metal ions plus protein electrostatics dictate the metal binding affinity and selectivity in the copper efflux regulator. (2010) (33)
- A modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for highly charged QM regions. (2012) (32)
- QM/MM studies of the enzyme-catalyzed dechlorination of 4-chlorobenzoyl-CoA provide insight into reaction energetics. (2004) (32)
- An ab initio study of the dissociation of HNCO in the S1 electronic state (1998) (32)
- Effects of temperature and salt concentration on the structural stability of human lymphotactin: insights from molecular simulations. (2006) (32)
- Network analysis of a proposed exit pathway for protons to the P-side of cytochrome c oxidase. (2018) (31)
- An ab initio investigation of spin-allowed and spin-forbidden pathways of the gas phase reactions of O(3P)+C2H5I (1998) (31)
- Improving the gel properties of transgenic microbial transglutaminase cross-linked soybean-whey mixed protein by ultrasonic pretreatment (2020) (31)
- Does water relay play an important role in phosphoryl transfer reactions? Insights from theoretical study of a model reaction in water and tert-butanol. (2009) (31)
- Regulation and Plasticity of Catalysis in Enzymes: Insights from Analysis of Mechanochemical Coupling in Myosin. (2017) (30)
- Ab initio study of nonadiabatic interactions in the photodissociation of ketene (1997) (30)
- Quantifying the Electrostatics of Polycation-Lipid Bilayer Interactions. (2017) (30)
- Microscopic basis for kinetic gating in cytochrome c oxidase: insights from QM/MM analysis (2014) (30)
- Gating mechanisms of mechanosensitive channels of large conductance, II: systematic study of conformational transitions. (2008) (30)
- Detailed structure of the H2PO4(-)-guanosine diphosphate intermediate in Ras-GAP decoded from FTIR experiments by biomolecular simulations. (2012) (29)
- An implicit solvent model for SCC-DFTB with Charge-Dependent Radii. (2010) (29)
- Ultrasonic treatment affects emulsifying properties and molecular flexibility of soybean protein isolate-glucose conjugates (2020) (28)
- A comparison of coarse-grained and continuum models for membrane bending in lipid bilayer fusion pores. (2013) (28)
- Charging free energy calculations using the Generalized Solvent Boundary Potential (GSBP) and periodic boundary condition: a comparative analysis using ion solvation and oxidation free energy in proteins. (2013) (27)
- Substrate and Transition State Binding in Alkaline Phosphatase Analyzed by Computation of Oxygen Isotope Effects. (2016) (27)
- Functional specificities of methylglyoxal synthase and triosephosphate isomerase: a combined QM/MM analysis. (2002) (27)
- Ab initio theoretical studies on photodissociation of HNCO upon S1(1A″)←S0(1A′) excitation: The role of internal conversion and intersystem crossing (1999) (27)
- Quantitative Analysis of QM/MM Boundary Artifacts and Correction in Adaptive QM/MM Simulations. (2019) (27)
- The FtsLB subcomplex of the bacterial divisome is a tetramer with an uninterrupted FtsL helix linking the transmembrane and periplasmic regions (2017) (27)
- Effect of two-step enzymatic hydrolysis on the antioxidant properties and proteomics of hydrolysates of milk protein concentrate. (2021) (27)
- CALCULATING ACCURATE REDOX POTENTIALS IN ENZYMES WITH A COMBINED QM/MM FREE ENERGY PERTURBATION APPROACH (2002) (26)
- Establishing Effective Simulation Protocols for β- and α/β-Mixed Peptides. I. QM and QM/MM Models. (2007) (26)
- An Explicit Consideration of Desolvation is Critical to Binding Free Energy Calculations of Charged Molecules at Ionic Surfaces. (2013) (26)
- DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters (2015) (26)
- Ab initio molecular orbital study of the mechanism of photodissociation of trans‐azomethane (1996) (25)
- Quantum dynamics study of H+NH3-->H2+NH2 reaction. (2007) (25)
- Three-dimensional stress field around a membrane protein: atomistic and coarse-grained simulation analysis of gramicidin A. (2013) (25)
- Large-scale motions in the adenylate kinase solution ensemble: coarse-grained simulations and comparison with solution X-ray scattering. (2012) (24)
- Microscopic mechanisms that govern the titration response and pKa values of buried residues in staphylococcal nuclease mutants (2017) (24)
- The spin-forbidden reaction CH(2∏) + N2→ HCN + N(4S) revisited I. Ab initio study of the potential energy surfaces (1999) (24)
- Faculty Opinions recommendation of Boltzmann generators: Sampling equilibrium states of many-body systems with deep learning. (2019) (24)
- Trans-SNARE complex dynamics and number determine nascent fusion pore properties (2018) (23)
- QM/MM Alchemical Free Energy Simulations: Challenges and Recent Developments (2010) (23)
- Mechanosensitive Channels: Insights from Continuum-Based Simulations (2008) (23)
- Establishing effective simulation protocols for β‐ and α/β‐peptides. III. Molecular mechanical model for acyclic β‐amino acids (2010) (23)
- Cavity hydration dynamics in cytochrome c oxidase and functional implications (2017) (23)
- Multiple Pathways and Time Scales for Conformational Transitions in apo-Adenylate Kinase. (2018) (22)
- Establishing effective simulation protocols for beta- and alpha/beta-peptides. II. Molecular mechanical (MM) model for a cyclic beta-residue. (2008) (22)
- Contribution of electrostatics to the binding of pancreatic-type ribonucleases to membranes. (2013) (21)
- Multicolor polymeric carbon dots: synthesis, separation and polyamide-supported molecular fluorescence (2020) (21)
- Interconversion of Functional Motions between Mesophilic and Thermophilic Adenylate Kinases (2011) (21)
- Ionic Hydrogen Bonds and Lipid Packing Defects Determine the Binding Orientation and Insertion Depth of RecA on Multicomponent Lipid Bilayers. (2016) (21)
- Permeation of styryl dyes through nanometer-scale pores in membranes. (2011) (20)
- Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations. (2016) (20)
- Quantum mechanical/molecular mechanical studies of zinc hydrolases (2014) (19)
- Fabrication of a Ni foam-supported platinum nanoparticles-silver/polypyrrole electrode for aqueous ammonia sensing (2020) (19)
- Free Energy Calculations for the Peripheral Binding of Proteins/Peptides to an Anionic Membrane. 1. Implicit Membrane Models. (2014) (19)
- Photo‐Disassembly of Membrane Microdomains Revives Conventional Antibiotics against MRSA (2020) (19)
- Generation and sensing of membrane curvature: Where materials science and biophysics meet (2013) (19)
- A systematic determination of hubbard U using the GBRV ultrasoft pseudopotential set (2019) (19)
- Theoretical Study of Bone Sialoprotein in Bone Biomineralization (2011) (19)
- A computational investigation on the substrate preference of ten-eleven-translocation 2 (TET2). (2016) (17)
- Recent advances in alleviating food allergenicity through fermentation (2021) (17)
- Towards a barrier height benchmark set for biologically relevant systems (2016) (17)
- Specific Substates of Ras To Interact with GAPs and Effectors: Revealed by Theoretical Simulations and FTIR Experiments. (2018) (17)
- Effects of ultrasonic treatment on the gel properties of microbial transglutaminase crosslinked soy, whey and soy–whey proteins (2019) (16)
- Fabricating a Self-Supported Electrode for Detecting Ammonia in Water Based on Electrodepositing Platinum-Polypyrrole on Ni Foam (2020) (16)
- Interactions between phosphate and water in solution: a natural bond orbital based analysis in a QM/MM framework. (2007) (16)
- Cholesterol Interaction with the Trimeric HIV Fusion Protein gp41 in Lipid Bilayers Investigated by Solid-State NMR Spectroscopy and Molecular Dynamics Simulations. (2020) (16)
- Proper Thermal Equilibration of Simulations with Drude Polarizable Models : Temperature Grouped Dual-Nos ́e-Hoover Thermostat. (2019) (16)
- Essence of Small Molecule-Mediated Control of Hydroxyapatite Growth: Free Energy Calculations of Amino Acid Side Chain Analogues (2018) (16)
- The temperature dependence of salt-protein association is sequence specific. (2006) (16)
- Extensive free-energy simulations identify water as the base in nucleotide addition by DNA polymerase (2019) (16)
- A computational framework for mechanical response of macromolecules: application to the salt concentration dependence of DNA bendability. (2009) (16)
- Role of Arg82 in the early steps of the bacteriorhodopsin proton-pumping cycle. (2011) (15)
- Chemical versus mechanical perturbations on the protonation state of arginine in complex lipid membranes: insights from microscopic pKa calculations. (2010) (14)
- Molecular Dynamics Simulation of Interaction between Functionalized Nanoparticles with Lipid Membranes: Analysis of Coarse-Grained Models. (2019) (14)
- Gas-phase ion isomer analysis reveals the mechanism of peptide sequence scrambling. (2014) (14)
- The use of a generalized born model for the analysis of protein conformational transitions: A comparative study with explicit solvent simulations for chemotaxis Y protein (CheY) (2006) (14)
- Implementation of the solvent macromolecule boundary potential and application to model and realistic enzyme systems. (2012) (14)
- Analytical Second Derivatives for Effective Core Potential. Application to Transition Structures of Cp2Ru2(μ-H)4 and to the Mechanism of Reaction Cu + CH2N2 (1996) (14)
- A Hybrid Molecular Dynamics/Multiconformer Continuum Electrostatics (MD/MCCE) Approach for the Determination of Surface Charge of Nanomaterials (2017) (14)
- QM/MM Analysis of Transition States and Transition State Analogues in Metalloenzymes. (2016) (14)
- A Simple Dip-Coating Method of SnO2-NiO Composite Thin Film on a Ceramic Tube Substrate for Methanol Sensing (2019) (13)
- Application of the computationally efficient self-consistent-charge density-functional tight-binding method to magnesium-containing molecules. (2007) (13)
- A composite approach towards a complete model of the myosin rod (2016) (13)
- Comparison of native and non‐native ubiquitin oligomers reveals analogous structures and reactivities (2016) (13)
- Photo-Disassembly of Membrane Microdomains Revives Conventional Antibiotics against MRSA (2019) (13)
- Theoretical and computational studies of vectorial processes in biomolecular systems (2006) (13)
- Anionic nanoparticle-induced perturbation to phospholipid membranes affects ion channel function (2020) (13)
- Effects of transglutaminase glycosylated soy protein isolate on its structure and interfacial properties. (2021) (12)
- Structural and mechanistic basis for preferential deadenylation of U6 snRNA by Usb1 (2018) (12)
- Conformational and Dynamic Properties of Poly(ethylene oxide) in BMIM+BF4–: A Microsecond Computer Simulation Study Using ab Initio Force Fields (2018) (12)
- Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin‐polarized DFTB3 model (2018) (12)
- Disruption and formation of surface salt bridges are coupled to DNA binding by the integration host factor: a computational analysis. (2011) (12)
- Characterization, antioxidant capacity, and bioaccessibility of Coenzyme Q10 loaded whey protein nanoparticles (2022) (12)
- Self-Assembly of β-Peptides: Insight from the Pair and Many-Body Free Energy of Association (2010) (12)
- A simple but effective modeling strategy for structural properties of non‐heme Fe(II) sites in proteins: Test of force field models and application to proteins in the AlkB family (2013) (11)
- Allosteric activation transitions in enzymes and biomolecular motors: insights from atomistic and coarse-grained simulations. (2013) (11)
- Gating mechanism of mechanosensitive channel of large conductance: a coupled continuum mechanical-continuum solvation approach (2016) (11)
- Integrated Hamiltonian sampling: a simple and versatile method for free energy simulations and conformational sampling. (2014) (11)
- A QM/MM study of a nucleophilic aromatic substitution reaction catalyzed by 4-chlorobenzoyl-CoA dehalogenase. (2004) (10)
- The histone H3 N-terminal tail: a computational analysis of the free energy landscape and kinetics. (2015) (10)
- Identifying the proton loading site cluster in the Ba3 cytochrome c oxidase that loads and traps protons. (2020) (10)
- Tethered spectroscopic probes estimate dynamic distances with subnanometer resolution in voltage-dependent potassium channels. (2013) (10)
- Comparison of quantum and mixed quantum–classical semirigid vibrating rotor target studies for isotopic reactions H(D,T)+CH4→HH(D,T)+CH3 (2003) (10)
- Multi-level free energy simulation with a staged transformation approach. (2020) (9)
- Molecular Simulation of Mechanical Properties and Membrane Activities of the ESCRT-III Complexes. (2020) (9)
- Effect of entrance channel topology on reaction dynamics: O(3P) + CH4 → CH3 + OH (2005) (9)
- Numerical Simulation of Nanoindentation and Patch Clamp Experiments on Mechanosensitive Channels of Large Conductance in Escherichia coli (2009) (9)
- Analysis of Phosphoryl-Transfer Enzymes with QM/MM Free Energy Simulations. (2018) (9)
- Ab initio molecular-orbital study of the trichlorine radical, Cl3 (1998) (9)
- Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods. (2017) (9)
- Ab initio studies on the electronic excited states and photodissociation of O3 anion (1998) (8)
- Effects of Enzymatic Hydrolysis on Physicochemical Properties and Solubility and Bitterness of Milk Protein Hydrolysates (2021) (8)
- Electrostatics, Hydrogen Bonding, and Molecular Structure at Polycation and Peptide:Lipid Membrane Interfaces. (2019) (8)
- Potential-energy surfaces and their dynamic implications (1998) (8)
- Synthesis and Structure of a CdI2 Coordination Polymer with 1,4-Bis(benzimidazole-1-yl-methylene)benzene (bbmb) (2009) (8)
- Counting charges on membrane-bound peptides† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc00804c (2018) (8)
- Plasma induced sp2 to sp3 transition in boron nitride (2004) (8)
- Specificity landscapes unmask submaximal binding site preferences of transcription factors (2018) (8)
- Many-Body Effects and Electrostatics in Biomolecules (2016) (8)
- Improving freeze–thaw stability of soy protein isolate-glucosamine emulsion by transglutaminase glycosylation (2021) (8)
- Effect of freeze-thaw treatment on the structure and texture of soy protein-dextran conjugate gels crosslinked by transglutaminase (2022) (7)
- D. Riccardi, Q. Cui, and G. N. Phillips Jr. 2009. Application of elastic network models to proteins in the crystalline state. Biophys. J. 96:464-475 (2009) (7)
- Small Molecule Chelators Reveal That Iron Starvation Inhibits Late Stages of Bacterial Cytokinesis. (2017) (7)
- Toward molecular models of proton pumping: Challenges, methods and relevant applications (2012) (7)
- The complexin C-terminal amphipathic helix stabilizes the fusion pore open state by sculpting membranes (2022) (7)
- Conformations and binding pockets of HRas and its guanine nucleotide exchange factors complexes in the guanosine triphosphate exchange process (2022) (7)
- Theoretical study on the mechanism of CH4+C2H2+ reaction: Mode-enhancement effect (1998) (7)
- Single-step Replacement of an Unreactive C-H Bond by a C-S Bond Using Polysulfide as the Direct Sulfur Source in Anaerobic Ergothioneine Biosynthesis. (2020) (7)
- Direct determination of reaction paths and stationary points on potential of mean force surfaces. (2005) (6)
- Analysis of the conformational properties of amine ligands at the gold/water interface with QM, MM and QM/MM simulations. (2018) (6)
- Implications for an imidazol-2-yl carbene intermediate in the rhodanase-catalyzed C-S bond formation reaction of anaerobic ergothioneine biosynthesis. (2021) (6)
- Multiple spectra analysis and calculation of the interaction between Anthocyanins and whey protein isolate (2021) (6)
- Conservation and variation of structural flexibility in protein families. (2010) (6)
- “Multi-Scale” QM/MM Methods with Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) (2009) (6)
- Ab initio study on the mechanism of C2H2++NH3 reaction: Efficient charge transfer and proton transfer processes competing with stable complex formation (1998) (6)
- Interfacial Polarization and Ionic Structure at the Ionic Liquid-Metal Interface Studied by Vibrational Spectroscopy and Molecular Dynamics Simulations. (2021) (5)
- Conformational Features of Ras: Key Hydrogen-Bonding Interactions of Gln61 in the Intermediate State during GTP Hydrolysis. (2021) (5)
- Multiple deprotonation paths of the nucleophile 3′-OH in the DNA synthesis reaction (2021) (5)
- Analysis of Density Functional Tight Binding (DFTB) with Natural Bonding Orbitals (NBOs). (2019) (5)
- Encoded protein from ycbR gene of enterohemorrhagic Escherichia coli O157:H7 associated with adherence to HEp-2 cells. (2014) (4)
- Substrate deformation regulates DRM2-mediated DNA methylation in plants (2020) (4)
- Preparation of Stainless Steel Mesh-Supported MnO2/Polypyrrole Nanocomposites as Binder-Free Electrode for Supercapacitor (2020) (4)
- Protonation-Driven Aqueous Lyotropic Self-Assembly of Synthetic Six-Tail Lipidoids. (2020) (4)
- Counting charges on membrane-bound peptides (2018) (4)
- Ligand Length and Surface Curvature Modulate Nanoparticle Surface Heterogeneity and Electrostatics (2020) (4)
- Effect of pH on Freeze-thaw Stability of Glycated Soy Protein Isolate. (2019) (4)
- What Does the Brønsted Slope Measure in the Phosphoryl Transfer Transition State? (2020) (4)
- Making Biomolecular Simulations Accessible in the Post-Nobel Prize Era (2014) (4)
- Factors That Determine the Variation of Equilibrium and Kinetic Properties of QM/MM Enzyme Simulations: QM Region, Conformation, and Boundary Condition. (2022) (4)
- Mapping temperature-dependent conformational change in the voltage-sensing domain of an engineered heat-activated K+ channel (2021) (4)
- The coiled-coil domain of Escherichia coli FtsLB is a structurally detuned element critical for modulating its activation in bacterial cell division (2021) (4)
- NMR Structural Analysis of Isolated Shaker Voltage-Sensing Domain in LPPG Micelles. (2019) (3)
- Faculty Opinions recommendation of Dynamic cluster formation determines viscosity and diffusion in dense protein solutions. (2019) (3)
- Protein Induced Membrane Curvature in Coarse-Grained Simulations: Binding Interface, Insertion Depth and Lipid Spontaneous Curvature. (2021) (3)
- Molecular Orbital Study of H 2 and CH 4 Activation on Small Metal Clusters . 2 . Pd 3 and Pt (1998) (3)
- Normal Mode Analysis of Macromolecules: From Enzyme Active Sites to Molecular Machines (2005) (3)
- Protein functional dynamics : from femtoseconds to milliseconds Preface (2012) (3)
- Infrared Spectroscopic Characterization of Cyanocuprates J. Am. Chem. Soc. 1996, 118, 8808−8816 (1996) (3)
- Coarse-Grained Models (2016) (3)
- Multiple gas-phase conformations of proline-containing peptides: is it always cis/trans isomerization? (2016) (3)
- Computational Molecular Biomechanics: A Hierarchical Multiscale Framework With Applications to Gating of Mechanosensitive Channels of Large Conductance (2010) (3)
- Functional Motions in Biomolecules: Insights from Computational Studies at Multiple Scales (2008) (3)
- Molecular Dynamics Simulations Establish the Molecular Basis for the Broad Allostery Hotspot Distributions in the Tetracycline Repressor. (2022) (3)
- Cholesterol-Mediated Clustering of the HIV Fusion Protein gp41 in Lipid Bilayers. (2021) (3)
- Sequence-dependent pKa shift induced by molecular self-assembly: insights from computer simulation. (2012) (3)
- Deep mutational scanning and machine learning reveal structural and molecular rules governing allosteric hotspots in homologous proteins (2022) (3)
- Reverse Protonation of Buried Ion-Pairs in Staphylococcal Nuclease Mutants. (2021) (3)
- Identification of functional substates of KRas during GTP hydrolysis with enhanced sampling simulations. (2022) (3)
- Differences in the Nature of the Phosphoryl Transfer Transition State in Protein Phosphatase 1 and Alkaline Phosphatase: Insights from QM Cluster Models. (2020) (3)
- An ab initio study of the dissociation of HNCO in the S 1 electronic state (1997) (2)
- Modulation of Nanoparticle Diffusion by Surface Ligand Length and Charge: Analysis with Molecular Dynamics Simulations. (2021) (2)
- Influence of Surface Ligand Molecular Structure on Phospholipid Membrane Disruption by Cationic Nanoparticles. (2021) (2)
- Membrane-mediated interaction drives mitochondrial ATPase assembly and cristae formation (2018) (2)
- Interfacial water and ion distribution determine ζ potential and binding affinity of nanoparticles to biomolecules. (2020) (2)
- An ab initio investigation of spin-allowed and spin-forbidden pathways of the gas phase reactions of O „ 3 P ... 1 C 2 H 5 I (1997) (2)
- Calculations with QM / MM Free Energy Perturbations (2)
- Structural and emulsifying properties of soybean protein isolate glycated with glucose based on pH treatment. (2022) (2)
- The spin-forbidden reaction CH „ 2 P ... 1 N 2 ̃ HCN 1 N „ 4 S ... revisited . II . Nonadiabatic transition state theory and application (1999) (2)
- Electronic Structure of de Novo Peptide ACC-Hex from First Principles. (2022) (1)
- Mechanochemical coupling in molecular motors: insights from molecular simulations of the myosin motor domain (2010) (1)
- Toward Quantitative Analysis of Metalloenzyme Function Using MM and Hybrid QM/MM Methods: Challenges, Methods, and Recent Applications (2014) (1)
- Faculty Opinions recommendation of Functional protein dynamics on uncharted time scales detected by nanoparticle-assisted NMR spin relaxation. (2019) (1)
- N6-methyldeoxyadenosine directs nucleosome positioning in Tetrahymena DNA (2018) (1)
- How to Stabilize Carbenes in Enzyme Active Sites without Metal Ions. (2022) (1)
- Improvement of d-d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds. (2020) (1)
- Normal Mode Analysis of Macromolecules (2005) (1)
- The coiled coil of FtsLB is a structurally detuned element critical for modulating activation in bacterial cell division (2021) (1)
- Electronic Polarization Is Essential for the Stabilization and Dynamics of Buried Ion Pairs in Staphylococcal Nuclease Mutants. (2022) (1)
- COMBINED QM/MM METHODS FOR THE SIMULATION OF CONDENSED PHASE PROCESSES USING AN APPROXIMATE DFT APPROACH (2008) (1)
- Molecular simulation of biomineral nucleation and crystal growth: Modern computational challenges and approaches (2014) (1)
- Interplay of Electrostatics and Hydrophobic Effects in the Metamorphic Protein Human Lymphotactin. (2015) (1)
- Gating and inactivation of mechanosensitive channels of small conductance: A continuum mechanics study. (2019) (1)
- Theoretical Studies of the N2Cleavage by Three-Coordinate Group 6 Complexes ML3 (1999) (1)
- Molecular orbital study of H 2 and CH 4 activation on small metal clusters . I . Pt , Pd , Pt 2 , and Pd 2 (1998) (1)
- Faculty Opinions recommendation of Ras and GTPase-activating protein (GAP) drive GTP into a precatalytic state as revealed by combining FTIR and biomolecular simulations. (2012) (0)
- Membrane remodeling and vesicle formation by biomolecular condensates: A coarse grained simulation study. (2023) (0)
- Faculty Opinions recommendation of Characterizing hydrophobicity of interfaces by using cavity formation, solute binding, and water correlations. (2010) (0)
- Correction to An Explicit Consideration of Desolvation is Critical to Binding Free Energy Calculations of Charged Molecules at Ionic Surfaces. (2014) (0)
- Analysis and prediction of TetR allostery with machine learning methods and a statistical model (2022) (0)
- Faculty Opinions recommendation of Three archetypical classes of macromolecular regulators of protein liquid-liquid phase separation. (2019) (0)
- Untangling the Interactions between Anionic Polystyrene Nanoparticles and Lipid Membranes Using Laurdan Fluorescence Spectroscopy and Molecular Simulations. (2023) (0)
- Crystal Structure of Amino Acids 1562-1622 of MYH7 (2015) (0)
- Adsorption of Bone Sialoprotein on Hydroxyapatite-A Combination Study with Bioinformatics and Molecular Dynamics Simulations (2013) (0)
- 2P043 Toward a molecular level understanding of allostery in the signaling protein CheY(01B. Protein: Structure & Function,Poster) (2013) (0)
- Faculty Opinions recommendation of Phase separation provides a mechanism to reduce noise in cells. (2020) (0)
- Crystal Structure of amino acids 1590-1657 of MYH7 (2015) (0)
- Faculty Opinions recommendation of Enzyme annotation for orphan and novel reactions using knowledge of substrate reactive sites. (2019) (0)
- Faculty Opinions recommendation of Direct knock-on of desolvated ions governs strict ion selectivity in K+ channels. (2018) (0)
- Extended regulation interface coupled to the allosteric network and disease mutations in the PP2A-B56δ holoenzyme (2023) (0)
- Faculty Opinions recommendation of Using a system's equilibrium behavior to reduce its energy dissipation in nonequilibrium processes. (2019) (0)
- Sensitive and Selective Polymer Condensation at Membrane Surface Driven by Positive Co-operativity (2023) (0)
- Machine Learning-Assisted Phase Transition Temperatures from Generalized Replica Exchange Simulations of Dry Martini Lipid Bilayers. (2022) (0)
- Institute for Advanced Simulation Multiscale Methods for the Description of Chemical Events in Biological Systems (2009) (0)
- Antibiotic Resistance: Photo‐Disassembly of Membrane Microdomains Revives Conventional Antibiotics against MRSA (Adv. Sci. 6/2020) (2020) (0)
- Sinapic Acid Loaded Secondary Growth of SiO2–Au Core Shell Nanostructure as an Effective Antiarthritic Agent to Treat Collagen-Induced Arthritis (2021) (0)
- Correlation between Molecular Flexibility and Emulsifying Properties of Soy Protein Isolate-Glucose Conjugates Based on pH Treatment (2020) (0)
- Faculty Opinions recommendation of Optimal multivalent targeting of membranes with many distinct receptors. (2017) (0)
- 1P037 Integrated Hamiltonian Sampling: towards efficient free energy calculation and conformational sampling(01B. Protein : Structure & Function,Poster,The 52nd Annual Meeting of the Biophysical Society of Japan(BSJ2014)) (2014) (0)
- Inhibiting staphylococcus aureus antibiotic resistance via photo-disassembly of membrane microdomains (2020) (0)
- Crystal structure of the coiled coil of MYH7 residues 1526 to 1571 fused to Gp7 (2015) (0)
- Study on blue pigments in Cave 256, Mogao Grottoes: Five dynasties, Song Dynasty and Qing Dynasty (2022) (0)
- Faculty Opinions recommendation of Fluctuating hydrogen-bond networks govern anomalous electron transfer kinetics in a blue copper protein. (2018) (0)
- Faculty Opinions recommendation of Binding of divalent cations to insulin: capillary electrophoresis and molecular simulations. (2018) (0)
- Decision letter: Proton transfer pathway in anion channelrhodopsin-1 (2021) (0)
- Faculty Opinions recommendation of Calculating thermodynamic properties from fluctuations at small scales. (2011) (0)
- Deep mutational scanning and machine learning reveal structural and molecular rules 1 governing allosteric hotspots in homologous proteins 2 3 4 5 (0)
- Hybrid Quantum Mechanical/Molecular Mechanical Methods For Studying Energy Transduction in Biomolecular Machines. (2022) (0)
- Faculty Opinions recommendation of On the importance of accounting for nuclear quantum effects in ab initio calibrated force fields in biological simulations. (2018) (0)
- Faculty Opinions recommendation of A phase separation model for transcriptional control. (2017) (0)
- Faculty Opinions recommendation of Like-charge ion pairing in water: an ab initio molecular dynamics study of aqueous guanidinium cations. (2012) (0)
- Crystal Structure of Amino Acids 1220-1276 of Human Beta Cardiac Myosin Fused to Gp7 and Eb1 (2020) (0)
- Faculty Opinions recommendation of Thermodynamics of transition metal ion binding to proteins. (2020) (0)
- Faculty Opinions recommendation of Automated design of efficient and functionally diverse enzyme repertoires. (2019) (0)
- Faculty Opinions recommendation of Biophysical comparison of ATP synthesis mechanisms shows a kinetic advantage for the rotary process. (2016) (0)
- Faculty Opinions recommendation of Arginine residues at internal positions in a protein are always charged. (2011) (0)
- Molecular Dynamics Simulations of the Predicted E. Coli FtsB-FtsL Tetrameric Complex (2017) (0)
- Faculty Opinions recommendation of Membrane bending by protein phase separation. (2021) (0)
- Quantitative Analysis of Quantum Mechanics/Molecular Mechanics Boundary Artifacts and the correction in Adaptive QM/MM Methods (2019) (0)
- Faculty Opinions recommendation of Hydrophobicity scales: a thermodynamic looking glass into lipid-protein interactions. (2011) (0)
- Elastic Models of Biomolecules (2017) (0)
- QM and QM/MM Methods (2016) (0)
- Atomistic insights into the role of Sar1 GTPase in COPII mediated protein secretary pathway. (2023) (0)
- Reparameterization of the chemical-potential equalization model with DFTB3: A practical balance between accuracy and transferability. (2023) (0)
- Faculty Opinions recommendation of MinE conformational switching confers robustness on self-organized Min protein patterns. (2018) (0)
- Quantum molecular dynamics of atom-polyatomic reaction (2007) (0)
- Faculty Opinions recommendation of Uncovering the Role of Key Active-Site Side Chains in Catalysis: An Extended Brønsted Relationship for Substrate Deprotonation Catalyzed by Wild-Type and Variants of Triosephosphate Isomerase. (2019) (0)
- Coacervation of poly-electrolytes in the presence of lipid bilayers: mutual alteration of structure and morphology (2022) (0)
- Permeation of styryl dyes through nm-scale pores in membranes (2011) (0)
- Nonideal polar residues in the core of the coiled coil of FtsLB are critical for modulating its stability and activation in bacterial cell division (2021) (0)
- Molecular Dynamics-Decorated Finite Element Method (MDeFEM): Application to the Gating Mechanism of Mechanosensitive Channels (2018) (0)
- Binding of polar and hydrophobic molecules at the LiCoO2 (001)-water interface: force field development and molecular dynamics simulations. (2022) (0)
- AB INITIO STUDY OF PHOTODISSOCIATION OF SEVERAL SMALL MOLECULES (1996) (0)
- Faculty Opinions recommendation of Markov state model reveals folding and functional dynamics in ultra-long MD trajectories. (2012) (0)
- Faculty Opinions recommendation of Rapid search for specific sites on DNA through conformational switch of nonspecifically bound proteins. (2011) (0)
- QM/MM Methods: Recent Developments and Application to Membrane Proteins and Molecular Motors (2014) (0)
- Faculty Opinions recommendation of Transferability of nonbonded interaction potentials for coarse-grained simulations: benzene in water. (2010) (0)
- Predicting Binding Conformation of Peptide at Hydroxyapatite Interface: Interplay with Biomineral-Peptide Binding Affinity (2014) (0)
- Faculty Opinions recommendation of Phase transition in a heterogeneous membrane: atomically detailed picture. (2020) (0)
- Thermodynamic Driving Forces for Divalent Cations Binding to Zwitterionic Phospholipid Membranes. (2022) (0)
- Editorial overview: Theory and simulation: Molecular modeling from atoms to complexes. (2022) (0)
- Faculty Opinions recommendation of 3D pressure field in lipid membranes and membrane-protein complexes. (2009) (0)
- Author response: Structure and dynamics underlying elementary ligand binding events in human pacemaking channels (2016) (0)
- Viewpoint on ACS PHYS Division Sponsored Virtual Seminars. (2021) (0)
- The Adenylate Kinase Transition Requires Many Easy Motions, Not a Few Hard Ones (2010) (0)
- Crystal Structure of the Unliganded form of Cyclic Nucleotide Binding Domain (CNBD) from HCN2 Channel (2016) (0)
- Ab initio molecular-orbital study of the trichlorine radical , Cl 3 (1998) (0)
- Development of effective models for vectorial biological processes (2006) (0)
- Development and application of coarse-grained models for lipids (2013) (0)
- Crystal Structure of Amino Acids 1631-1692 of MYH7 (2015) (0)
- Faculty Opinions recommendation of Loop Motion in Triosephosphate Isomerase Is Not a Simple Open and Shut Case. (2019) (0)
- Computational Studies of Enzyme Motions (2020) (0)
- Thermodynamic analysis of GAS right dimerization supports a model in which stability is modulated by weak hydrogen bonding and van der Waals packing (2022) (0)
- A Molecular Dynamics-Decorated Finite Element Method (MDeFEM) Framework for Simulating the Gating of Mechanosensitive Channels (2007) (0)
- Effect of temperature of preheated soy protein isolate on the structure and properties of soy protein isolate heated-vitamin D3 complex. (2021) (0)
- Structural organization of the FtsLB complex of the bacterial divisome (2019) (0)
- Faculty Opinions recommendation of Phase Transitions in Biological Systems with Many Components. (2017) (0)
- Tunable thermal properties of the biphenylene and the lateral heterostructure formed with graphene: A molecular dynamics investigation (2022) (0)
- Faculty Opinions recommendation of Structural features and lipid binding domain of tubulin on biomimetic mitochondrial membranes. (2017) (0)
- Faculty Opinions recommendation of The role of protein dynamics in the evolution of new enzyme function. (2017) (0)
- Gating mechanism of mechanosensitive channel of large conductance: a coupled continuum mechanical-continuum solvation approach (2016) (0)
- Faculty Opinions recommendation of Chemistry of Lipid Membranes from Models to Living Systems: A Perspective of Hydration, Surface Potential, Curvature, Confinement and Heterogeneity. (2019) (0)
- Selective and sensitive surface condensation driven by coupled phase behaviors of membrane and biopolymers. (2023) (0)
- Molecular mechanism of GTP binding- and dimerization-induced enhancement of Sar1-mediated membrane remodeling (2022) (0)
- Theoretical study on the mechanism of CH 4 1 C 2 H 2 1 reaction : Mode-enhancement effect (1998) (0)
- Membrane Obstacles Enhance the Sensitivity and Selectivity of Surface Condensation (2022) (0)
- DFTB : recent developments and remaining challenges (2018) (0)
- Faculty Opinions recommendation of Metadynamics enhanced markov modeling of protein dynamics. (2018) (0)
- THEORETICAL ANALYSIS OF MECHANOCHEM-ICAL COUPLING IN THE BIOMOLECULAR MOTOR MYOSIN (2006) (0)
- Faculty Opinions recommendation of Surface densities prewet a near-critical membrane. (2021) (0)
- Regular article The spin-forbidden reaction CH( 2 ')+N 2 fi HCN+N( 4 S) revisited I. Ab initio study of the potential energy surfaces* (1999) (0)
- Faculty Opinions recommendation of Many-body effect determines the selectivity for Ca2+ and Mg2+ in proteins. (2018) (0)
- Faculty of 1000 evaluation for Butane dihedral angle dynamics in water is dominated by internal friction. (2018) (0)
- Viewpoint on ACS PHYS Division Sponsored Virtual Seminars. (2021) (0)
- The Royal Society of C s on membrane-bound peptides † (2018) (0)
- DP finish of silk fabric with the combination of citric acid and hydrolyzed starch (2009) (0)
- Faculty Opinions recommendation of Catalysis by dihydrofolate reductase and other enzymes arises from electrostatic preorganization, not conformational motions. (2011) (0)
- Faculty Opinions recommendation of Relation between single-molecule properties and phase behavior of intrinsically disordered proteins. (2018) (0)
- Faculty Opinions recommendation of Defining how multiple lipid species interact with inward rectifier potassium (Kir2) channels. (2020) (0)
- Faculty of 1000 evaluation for A Coupled Ionization-Conformational Equilibrium Is Required To Understand the Properties of Ionizable Residues in the Hydrophobic Interior of Staphylococcal Nuclease. (2018) (0)
- Quantitative Analysis and Correction of Quantum Mechanics/Molecular Mechanics Boundary Artifacts in Adaptive QM/MM Methods (2019) (0)
- AB INITIO STUDY OF THE TRICHLORINE RADICAL, $Cl_{3}$ (1997) (0)
- Faculty Opinions recommendation of Efficiency of adaptive temperature-based replica exchange for sampling large-scale protein conformational transitions. (2013) (0)
- Faculty of 1000 evaluation for Co-Evolutionary Fitness Landscapes for Sequence Design. (2018) (0)
- Faculty Opinions recommendation of Unraveling the role of protein dynamics in dihydrofolate reductase catalysis. (2013) (0)
- O to bR transition in bacteriorhodopsin occurs through a proton hole mechanism (2021) (0)
- Crystal Structure of Amino Acids 1473-1536 of Human Beta Cardiac Myosin Fused to Gp7 and Eb1 (2020) (0)
- Theoretical studies of some homogeneous catalytic reactions : Pt(0) catalyzed alkene and alkyne diboration and diimine-Ni and -Pd catalyzed ethylene polymerization and carbon monoxide/ethylene copolymerization (1997) (0)
- Establishing effective simulation protocols for beta- and alpha/beta-peptides. III. Molecular mechanical model for acyclic beta-amino acids (2010) (0)
- Faculty Opinions recommendation of Hidden conformation events in DNA base extrusions: A generalized ensemble path optimization and equilibrium simulation study. (2013) (0)
- Discussion on the development of salt chemical industry chain (2014) (0)
- Coarse-grained models for biological simulations (2011) (0)
- Synaptotagmin 7 outperforms synaptotagmin 1 to open and stabilize nascent fusion pores via robust membrane penetration (2022) (0)
- Thermodynamic analysis of the GASright transmembrane motif supports energetic model of dimerization (2022) (0)
- Faculty Opinions recommendation of Direct observation of ultrafast large-scale dynamics of an enzyme under turnover conditions. (2018) (0)
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What Schools Are Affiliated With Qiang Cui?
Qiang Cui is affiliated with the following schools:
- Technical University of Braunschweig
- Boston University
- Emory University
- California Institute of Technology
- University of Strasbourg
- Tsinghua University
- University of New Mexico
- University of Santiago de Compostela
- Medical College of Wisconsin
- Jilin University
- University of Minnesota
- University of Wisconsin–Madison
- Stanford University
- Paderborn University
- Northeast Agricultural University
