| 1 | Toxic Effects of Butanol in the Plane of the Cell Membrane | 3.8 | 4 | Citations (PDF) |
| 2 | Effect of Acetylation Patterns of Xylan on Interactions with Cellulose | 5.4 | 2 | Citations (PDF) |
| 3 | Atomistic Simulations of Polydisperse Lignin Melts Using Simple Polydisperse Residue Input Generator | 5.4 | 2 | Citations (PDF) |
| 4 | Accurate Machine Learning for Predicting the Viscosities of Deep Eutectic Solvents | 5.5 | 46 | Citations (PDF) |
| 5 | Physics-Based Machine Learning Models Predict Carbon Dioxide Solubility in Chemically Reactive Deep Eutectic Solvents | 4.4 | 27 | Citations (PDF) |
| 6 | High-Throughput Screening and Accurate Prediction of Ionic Liquid Viscosities Using Interpretable Machine Learning | 7.0 | 23 | Citations (PDF) |
| 7 | Osteocalcin binds to a <scp>GPRC6A</scp> Venus fly trap allosteric site to positively modulate <scp>GPRC6A</scp> signaling | 2.0 | 2 | Citations (PDF) |
| 8 | Molecular-level design of alternative media for energy-saving pilot-scale fibrillation of nanocellulose | 7.5 | 7 | Citations (PDF) |
| 9 | Disordered Domain Shifts the Conformational Ensemble of the Folded Regulatory Domain of the Multidomain Oncoprotein c-Src | 5.4 | 8 | Citations (PDF) |
| 10 | Predictive understanding of the surface tension and velocity of sound in ionic liquids using machine learning | 3.0 | 20 | Citations (PDF) |
| 11 | Quantum Chemistry-Driven Machine Learning Approach for the Prediction of the Surface Tension and Speed of Sound in Ionic Liquids | 7.0 | 30 | Citations (PDF) |
| 12 | Comparative Assessment of Pose Prediction Accuracy in RNA–Ligand Docking | 5.0 | 11 | Citations (PDF) |
| 13 | A Model for the Signal Initiation Complex Between Arrestin-3 and the Src Family Kinase Fgr | 4.3 | 12 | Citations (PDF) |
| 14 | Novel Small Molecule Fibroblast Growth Factor 23 Inhibitors Increase Serum Phosphate and Improve Skeletal Abnormalities in <i>Hyp</i> Mice | 2.8 | 13 | Citations (PDF) |
| 15 | Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor | 3.8 | 23 | Citations (PDF) |
| 16 | Structural patterns in class 1 major histocompatibility complex‐restricted nonamer peptide binding to T‐cell receptors | 2.6 | 8 | Citations (PDF) |
| 17 | Origins of glycan selectivity in streptococcal Siglec-like adhesins suggest mechanisms of receptor adaptation | 14.2 | 13 | Citations (PDF) |
| 18 | Chemical and Morphological Structure of Transgenic Switchgrass Organosolv Lignin Extracted by Ethanol, Tetrahydrofuran, and γ-Valerolactone Pretreatments | 7.0 | 23 | Citations (PDF) |
| 19 | Identification of Small-Molecule Inhibitors of Fibroblast Growth Factor 23 Signaling via In Silico Hot Spot Prediction and Molecular Docking to α-Klotho | 5.0 | 14 | Citations (PDF) |
| 20 | Supercomputing Pipelines Search for Therapeutics Against COVID-19 | 1.8 | 26 | Citations (PDF) |
| 21 | The carboxylation status of osteocalcin has important consequences for its structure and dynamics | 2.0 | 15 | Citations (PDF) |
| 22 | Molecular dynamics analysis of the binding of human interleukin‐6 with interleukin‐6 <scp>α‐receptor</scp> | 2.6 | 11 | Citations (PDF) |
| 23 | Antitumor T-cell Immunity Contributes to Pancreatic Cancer Immune Resistance | 3.7 | 17 | Citations (PDF) |
| 24 | Full structural ensembles of intrinsically disordered proteins from unbiased molecular dynamics simulations | 4.6 | 87 | Citations (PDF) |
| 25 | Peptide nucleic acid Hoogsteen strand linker design for major groove recognition of DNA thymine bases | 3.1 | 5 | Citations (PDF) |
| 26 | Spontaneous rearrangement of acetylated xylan on hydrophilic cellulose surfaces | 4.4 | 30 | Citations (PDF) |
| 27 | Cross-reactive immunogenicity of group A streptococcal vaccines designed using a recurrent neural network to identify conserved M protein linear epitopes | 3.3 | 10 | Citations (PDF) |
| 28 | Tuning Proton Transfer Thermodynamics in SARS-CoV-2 Main Protease: Implications for Catalysis and Inhibitor Design | 4.6 | 30 | Citations (PDF) |
| 29 | Reply to: Insufficient evidence for ageing in protein dynamics | 15.0 | 3 | Citations (PDF) |
| 30 | Correlated Response of Protein Side-Chain Fluctuations and Conformational Entropy to Ligand Binding | 2.9 | 11 | Citations (PDF) |
| 31 | Design of Broadly Cross-Reactive M Protein–Based Group A Streptococcal Vaccines | 0.6 | 15 | Citations (PDF) |
| 32 | Lpp positions peptidoglycan at the AcrA-TolC interface in the AcrAB-TolC multidrug efflux pump | 0.4 | 20 | Citations (PDF) |
| 33 | Locking out water at 100°C | 0.4 | 0 | Citations (PDF) |
| 34 | Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease | 7.5 | 57 | Citations (PDF) |
| 35 | The
AQUA‐MER
databases and aqueous speciation server: A web resource for multiscale modeling of mercury speciation | 4.9 | 4 | Citations (PDF) |
| 36 | A Minimal Membrane Metal Transport System: Dynamics and Energetics of <i>mer</i> Proteins | 4.9 | 5 | Citations (PDF) |
| 37 | Molecular Dynamics Simulation of the Structures, Dynamics, and Aggregation of Dissolved Organic Matter | 11.3 | 78 | Citations (PDF) |
| 38 | Deconstruction of biomass enabled by local demixing of cosolvents at cellulose and lignin surfaces | 7.5 | 47 | Citations (PDF) |
| 39 | Mesophilic Pyrophosphatase Function at High Temperature: A Molecular Dynamics Simulation Study | 0.4 | 3 | Citations (PDF) |
| 40 | Effects of sodium and calcium chloride ionic stresses on model yeast membranes revealed by molecular dynamics simulation | 2.7 | 8 | Citations (PDF) |
| 41 | Combining Three-Dimensional Modeling with Artificial Intelligence to Increase Specificity and Precision in Peptide–MHC Binding Predictions | 0.6 | 11 | Citations (PDF) |
| 42 | Insight into the Catalytic Mechanism of GH11 Xylanase: Computational Analysis of Substrate Distortion Based on a Neutron Structure | 15.7 | 23 | Citations (PDF) |
| 43 | Role of Capping Agents in the Synthesis of Salicylate-Capped Zinc Oxide Nanoparticles | 5.4 | 14 | Citations (PDF) |
| 44 | Solvent-induced membrane stress in biofuel production: molecular insights from small-angle scattering and all-atom molecular dynamics simulations | 9.3 | 14 | Citations (PDF) |
| 45 | Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19 | 5.0 | 174 | Citations (PDF) |
| 46 | Carotenoids promote lateral packing and condensation of lipid membranes | 2.8 | 36 | Citations (PDF) |
| 47 | How to Discover Antiviral Drugs Quickly | 25.1 | 87 | Citations (PDF) |
| 48 | Polymer principles behind solubilizing lignin with organic cosolvents for bioenergy | 9.3 | 25 | Citations (PDF) |
| 49 | Capturing Deuteration Effects in a Molecular Mechanics Force Field: Deuterated THF and the THF–Water Miscibility Gap | 5.5 | 10 | Citations (PDF) |
| 50 | Discovery of multidrug efflux pump inhibitors with a novel chemical scaffold | 2.0 | 39 | Citations (PDF) |
| 51 | Prediction of peptide binding to MHC using machine learning with sequence and structure-based feature sets | 2.0 | 22 | Citations (PDF) |
| 52 | Four countries for science | 2.0 | 1 | Citations (PDF) |
| 53 | Structure-based group A streptococcal vaccine design: Helical wheel homology predicts antibody cross-reactivity among streptococcal M protein–derived peptides | 2.3 | 12 | Citations (PDF) |
| 54 | Structure based virtual screening identifies small molecule effectors for the sialoglycan binding protein Hsa | 4.0 | 9 | Citations (PDF) |
| 55 | GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer 2020, , 1-10 | | 49 | Citations (PDF) |
| 56 | A Multifunctional Cosolvent Pair Reveals Molecular Principles of Biomass Deconstruction | 15.7 | 88 | Citations (PDF) |
| 57 | Using Small-Angle Scattering Data and Parametric Machine Learning to Optimize Force Field Parameters for Intrinsically Disordered Proteins | 3.6 | 26 | Citations (PDF) |
| 58 | Horizontal transfer of a pathway for coumarate catabolism unexpectedly inhibits purine nucleotide biosynthesis | 2.7 | 8 | Citations (PDF) |
| 59 | Ligand-Dependent Sodium Ion Dynamics within the A<sub>2A</sub> Adenosine Receptor: A Molecular Dynamics Study | 2.9 | 4 | Citations (PDF) |
| 60 | Conformational Dynamics of AcrA Govern Multidrug Efflux Pump Assembly | 3.8 | 27 | Citations (PDF) |
| 61 | A probabilistic perspective on thermodynamic parameter uncertainties: Understanding aqueous speciation of mercury | 4.8 | 5 | Citations (PDF) |
| 62 | Generation of the configurational ensemble of an intrinsically disordered protein from unbiased molecular dynamics simulation | 7.5 | 109 | Citations (PDF) |
| 63 | Identification of Binding Sites for Efflux Pump Inhibitors of the AcrAB-TolC Component AcrA | 0.4 | 32 | Citations (PDF) |
| 64 | Environmental Mercury Chemistry – In Silico | 17.7 | 57 | Citations (PDF) |
| 65 | Ensemble Docking in Drug Discovery: How Many Protein Configurations from Molecular Dynamics Simulations are Needed To Reproduce Known Ligand Binding? | 2.9 | 91 | Citations (PDF) |
| 66 | Hydration-mediated stiffening of collective membrane dynamics by cholesterol | 2.8 | 13 | Citations (PDF) |
| 67 | Biological Membrane Organization and Cellular Signaling | 54.7 | 167 | Citations (PDF) |
| 68 | Structural Modeling of the Reflectin Protein | 0.4 | 0 | Citations (PDF) |
| 69 | Porting Adaptive Ensemble Molecular Dynamics Workflows to the Summit Supercomputer | 0.5 | 6 | Citations (PDF) |
| 70 | Highly Interactive, Steered Scientific Workflows on HPC Systems: Optimizing Design Solutions | 0.5 | 2 | Citations (PDF) |
| 71 | Temperature-dependent phase behaviour of tetrahydrofuran–water alters solubilization of xylan to improve co-production of furfurals from lignocellulosic biomass | 9.3 | 48 | Citations (PDF) |
| 72 | GPCR6A Is a Molecular Target for the Natural Products Gallate and EGCG in Green Tea | 4.1 | 33 | Citations (PDF) |
| 73 | Catalysis of Ground State cis
$$\rightarrow$$
→
trans Isomerization of Bacteriorhodopsin’s Retinal Chromophore by a Hydrogen-Bond Network | 2.6 | 7 | Citations (PDF) |
| 74 | Quantum Chemical Calculation of p<i>K</i><sub>a</sub>s of Environmentally Relevant Functional Groups: Carboxylic Acids, Amines, and Thiols in Aqueous Solution | 2.7 | 74 | Citations (PDF) |
| 75 | "To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation | 3.3 | 46 | Citations (PDF) |
| 76 | Cellulose–hemicellulose interactions at elevated temperatures increase cellulose recalcitrance to biological conversion | 9.3 | 66 | Citations (PDF) |
| 77 | Effects of carotenoids on lipid bilayers | 2.8 | 23 | Citations (PDF) |
| 78 | Relationship between lignocellulosic biomass dissolution and physicochemical properties of ionic liquids composed of 3-methylimidazolium cations and carboxylate anions | 2.8 | 61 | Citations (PDF) |
| 79 | Ensemble Docking in Drug Discovery | 0.4 | 414 | Citations (PDF) |
| 80 | Dynamic Neutron Scattering by Biological Systems | 13.3 | 30 | Citations (PDF) |
| 81 | Determination of Dynamical Heterogeneity from Dynamic Neutron Scattering of Proteins | 0.4 | 5 | Citations (PDF) |
| 82 | Impact of hydration and temperature history on the structure and dynamics of lignin | 9.3 | 38 | Citations (PDF) |
| 83 | Ensemble docking to difficult targets in early‐stage drug discovery: Methodology and application to fibroblast growth factor 23 | 3.2 | 28 | Citations (PDF) |
| 84 | High-Performance Molecular Dynamics Simulation for Biological and Materials Sciences: Challenges of Performance Portability 2018, , | | 18 | Citations (PDF) |
| 85 | Jörg Langowski: his scientific legacy and the future it promises | 4.6 | 0 | Citations (PDF) |
| 86 | Neutron scattering in the biological sciences: progress and prospects | 3.3 | 66 | Citations (PDF) |
| 87 | Quantum Mechanical/Molecular Mechanical Analysis of the Catalytic Mechanism of Phosphoserine Phosphatase | 4.4 | 9 | Citations (PDF) |
| 88 | The importance of the membrane interface as the reference state for membrane protein stability | 2.3 | 14 | Citations (PDF) |
| 89 | Molecular-level driving forces in lignocellulosic biomass deconstruction for bioenergy | 42.6 | 179 | Citations (PDF) |
| 90 | Quantum Chemical Approach for Calculating Stability Constants of Mercury Complexes | 3.1 | 18 | Citations (PDF) |
| 91 | Computationally identified novel agonists for GPRC6A | 2.5 | 22 | Citations (PDF) |
| 92 | Dynamics of the lignin glass transition | 2.8 | 47 | Citations (PDF) |
| 93 | Polycystin-1 interacts with TAZ to stimulate osteoblastogenesis and inhibit adipogenesis | 9.1 | 61 | Citations (PDF) |
| 94 | Quasielastic neutron scattering in biology: Theory and applications | 2.0 | 19 | Citations (PDF) |
| 95 | The tilt-dependent potential of mean force of a pair of DNA oligomers from all-atom molecular dynamics simulations | 2.2 | 10 | Citations (PDF) |
| 96 | Protonation–state‐Coupled Conformational Dynamics in Reaction Mechanisms of Channel and Pump Rhodopsins | 2.9 | 34 | Citations (PDF) |
| 97 | Pickin’ Up Good Vibrations | 0.4 | 1 | Citations (PDF) |
| 98 | Structure-based design of broadly protective group a streptococcal M protein-based vaccines | 3.3 | 45 | Citations (PDF) |
| 99 | Dynamics at a Peptide–TiO<sub>2</sub> Anatase (101) Interface | 2.9 | 11 | Citations (PDF) |
| 100 | Dynamics of water bound to crystalline cellulose | 3.7 | 106 | Citations (PDF) |
| 101 | Dynamical Transition of Collective Motions in Dry Proteins | 7.8 | 35 | Citations (PDF) |
| 102 | Modeling of the Passive Permeation of Mercury and Methylmercury Complexes Through a Bacterial Cytoplasmic Membrane | 11.3 | 17 | Citations (PDF) |
| 103 | Organosolv-Water Cosolvent Phase Separation on Cellulose and its Influence on the Physical Deconstruction of Cellulose: A Molecular Dynamics Analysis | 3.7 | 36 | Citations (PDF) |
| 104 | Identification and Structure–Activity Relationships of Novel Compounds that Potentiate the Activities of Antibiotics in <i>Escherichia coli</i> | 6.9 | 50 | Citations (PDF) |
| 105 | Reviving Antibiotics: Efflux Pump Inhibitors That Interact with AcrA, a Membrane Fusion Protein of the AcrAB-TolC Multidrug Efflux Pump | 3.8 | 107 | Citations (PDF) |
| 106 | A Distal Disulfide Bridge in OXA-1 β-Lactamase Stabilizes the Catalytic Center and Alters the Dynamics of the Specificity Determining Ω Loop | 2.9 | 6 | Citations (PDF) |
| 107 | Community detection in sequence similarity networks based on attribute clustering | 2.5 | 2 | Citations (PDF) |
| 108 | General trends of dihedral conformational transitions in a globular protein | 2.6 | 8 | Citations (PDF) |
| 109 | Conformations of Low‐Molecular‐Weight Lignin Polymers in Water | 6.3 | 55 | Citations (PDF) |
| 110 | Long‐Range Electrostatics‐Induced Two‐Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site | 1.5 | 7 | Citations (PDF) |
| 111 | Long‐Range Electrostatics‐Induced Two‐Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site | 14.9 | 47 | Citations (PDF) |
| 112 | Homolytic Cleavage of Both Heme-Bound Hydrogen Peroxide and Hydrogen Sulfide Leads to the Formation of Sulfheme | 2.9 | 13 | Citations (PDF) |
| 113 | Evidence for Osteocalcin Binding and Activation of GPRC6A in β-Cells | 2.7 | 120 | Citations (PDF) |
| 114 | Neutron structure of human carbonic anhydrase II in complex with methazolamide: mapping the solvent and hydrogen-bonding patterns of an effective clinical drug | 2.9 | 36 | Citations (PDF) |
| 115 | Ensemble-based docking: From hit discovery to metabolism and toxicity predictions | 2.7 | 44 | Citations (PDF) |
| 116 | Local Phase Separation of Co-solvents Enhances Pretreatment of Biomass for Bioenergy Applications | 15.7 | 104 | Citations (PDF) |
| 117 | A computationally identified compound antagonizes excess FGF-23 signaling in renal tubules and a mouse model of hypophosphatemia | 6.0 | 29 | Citations (PDF) |
| 118 | Toward Quantitatively Accurate Calculation of the Redox-Associated Acid–Base and Ligand Binding Equilibria of Aquacobalamin | 2.9 | 3 | Citations (PDF) |
| 119 | Relative Binding Affinities of Monolignols to Horseradish Peroxidase | 2.9 | 8 | Citations (PDF) |
| 120 | Determination of functional collective motions in a protein at atomic resolution using coherent neutron scattering | 11.5 | 36 | Citations (PDF) |
| 121 | Enhanced sampling simulation analysis of the structure of lignin in the THF–water miscibility gap | 2.8 | 27 | Citations (PDF) |
| 122 | Molecular Driving Forces behind the Tetrahydrofuran–Water Miscibility Gap | 2.9 | 39 | Citations (PDF) |
| 123 | Cosolvent pretreatment in cellulosic biofuel production: effect of tetrahydrofuran-water on lignin structure and dynamics | 9.3 | 137 | Citations (PDF) |
| 124 | Motional displacements in proteins: The origin of wave-vector-dependent values | 2.1 | 13 | Citations (PDF) |
| 125 | Mechanism of lignin inhibition of enzymatic biomass deconstruction | 7.0 | 219 | Citations (PDF) |
| 126 | Structural and Functional Evidence for Testosterone Activation of GPRC6A in Peripheral Tissues | 3.6 | 62 | Citations (PDF) |
| 127 | Tri-peptide reference structures for the calculation of relative solvent accessible surface area in protein amino acid residues | 3.1 | 9 | Citations (PDF) |
| 128 | Membrane Protein Structure, Function, and Dynamics: a Perspective from Experiments and Theory | 2.6 | 203 | Citations (PDF) |
| 129 | Lateral organization, bilayer asymmetry, and inter-leaflet coupling of biological membranes | 2.7 | 112 | Citations (PDF) |
| 130 | GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers | 2.5 | 22,268 | Citations (PDF) |
| 131 | Monitoring the Folding Kinetics of a β-Hairpin by Time-Resolved IR Spectroscopy in Silico | 2.9 | 11 | Citations (PDF) |
| 132 | Mechanical Properties of Nanoscopic Lipid Domains | 15.7 | 121 | Citations (PDF) |
| 133 | Why genetic modification of lignin leads to low-recalcitrance biomass | 2.8 | 44 | Citations (PDF) |
| 134 | Multi-Conformer Ensemble Docking to Difficult Protein Targets | 2.9 | 61 | Citations (PDF) |
| 135 | Determination of cellulose crystallinity from powder diffraction diagrams | 3.1 | 18 | Citations (PDF) |
| 136 | Mechanism by which Untwisting of Retinal Leads to Productive Bacteriorhodopsin Photocycle States | 2.9 | 14 | Citations (PDF) |
| 137 | A Structural Study of CESA1 Catalytic Domain of Arabidopsis Cellulose Synthesis Complex: Evidence for CESA Trimers | 5.4 | 114 | Citations (PDF) |
| 138 | The dynamics of single protein molecules is non-equilibrium and self-similar over thirteen decades in time | 15.0 | 158 | Citations (PDF) |
| 139 | Polypharmacology and supercomputer-based docking: opportunities and challenges | 2.3 | 20 | Citations (PDF) |
| 140 | The Role of Histone Tails in the Nucleosome: A Computational Study | 0.4 | 80 | Citations (PDF) |
| 141 | X-ray Structure of a Hg<sup>2+</sup> Complex of Mercuric Reductase (MerA) and Quantum Mechanical/Molecular Mechanical Study of Hg<sup>2+</sup> Transfer between the C-Terminal and Buried Catalytic Site Cysteine Pairs | 2.9 | 48 | Citations (PDF) |
| 142 | de Gennes Narrowing Describes the Relative Motion of Protein Domains | 7.8 | 38 | Citations (PDF) |
| 143 | Biomolecular Structure and Dynamics with Neutrons: The View from Simulation | 2.1 | 2 | Citations (PDF) |
| 144 | Accelerating virtual high‐throughput ligand docking: current technology and case study on a petascale supercomputer | 2.2 | 9 | Citations (PDF) |
| 145 | Common processes drive the thermochemical pretreatment of lignocellulosic biomass | 9.3 | 221 | Citations (PDF) |
| 146 | Hydration Control of the Mechanical and Dynamical Properties of Cellulose | 5.4 | 53 | Citations (PDF) |
| 147 | Coarse-Grain Model for Natural Cellulose Fibrils in Explicit Water | 2.9 | 26 | Citations (PDF) |
| 148 | Chemical Factors that Control Lignin Polymerization | 2.9 | 56 | Citations (PDF) |
| 149 | Solvent Friction Effects Propagate over the Entire Protein Molecule through Low-Frequency Collective Modes | 2.9 | 6 | Citations (PDF) |
| 150 | Structure and Dynamics of a Compact State of a Multidomain Protein, the Mercuric Ion Reductase | 0.4 | 19 | Citations (PDF) |
| 151 | L-Arabinose Binding, Isomerization, and Epimerization by D-Xylose Isomerase: X-Ray/Neutron Crystallographic and Molecular Simulation Study | 3.3 | 27 | Citations (PDF) |
| 152 | Replica-Exchange Molecular Dynamics Simulations of Cellulose Solvated in Water and in the Ionic Liquid 1-Butyl-3-Methylimidazolium Chloride | 2.9 | 30 | Citations (PDF) |
| 153 | Mercury Methylation by HgcA: Theory Supports Carbanion Transfer to Hg(II) | 4.6 | 37 | Citations (PDF) |
| 154 | Hydrolysis of DFP and the Nerve Agent (<i>S</i>)-Sarin by DFPase Proceeds along Two Different Reaction Pathways: Implications for Engineering Bioscavengers | 2.9 | 43 | Citations (PDF) |
| 155 | Hidden Regularity and Universal Classification of Fast Side Chain Motions in Proteins | 15.7 | 12 | Citations (PDF) |
| 156 | Why Mercury Prefers Soft Ligands | 4.6 | 63 | Citations (PDF) |
| 157 | Ab Initio Study of Molecular Interactions in Cellulose Iα | 2.9 | 24 | Citations (PDF) |
| 158 | Zaccai neutron resilience and site-specific hydration dynamics in a globular protein | 1.8 | 7 | Citations (PDF) |
| 159 | Soft Collective Fluctuations Governing Hydrophobic Association | 7.8 | 9 | Citations (PDF) |
| 160 | Cluster-Continuum Calculations of Hydration Free Energies of Anions and Group 12 Divalent Cations | 5.5 | 50 | Citations (PDF) |
| 161 | Eppur Si Muove! The 2013 Nobel Prize in Chemistry | 3.3 | 27 | Citations (PDF) |
| 162 | Elastic and Conformational Softness of a Globular Protein | 0.4 | 0 | Citations (PDF) |
| 163 | Dynamics of Nucleosome Tails Studied by All-Atom and Coarse-Grained MD Simulations | 0.4 | 0 | Citations (PDF) |
| 164 | Nucleosome Dynamics Studied by Single-Pair FRET and Computer Simulations | 0.4 | 0 | Citations (PDF) |
| 165 | GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit | 5.0 | 7,067 | Citations (PDF) |
| 166 | Elastic and Conformational Softness of a Globular Protein | 7.8 | 54 | Citations (PDF) |
| 167 | Three Entropic Classes of Side Chain in a Globular Protein | 2.9 | 9 | Citations (PDF) |
| 168 | Solvent-Driven Preferential Association of Lignin with Regions of Crystalline Cellulose in Molecular Dynamics Simulation | 5.4 | 72 | Citations (PDF) |
| 169 | Impact of Resistance Mutations on Inhibitor Binding to HIV-1 Integrase | 5.0 | 15 | Citations (PDF) |
| 170 | Dynamic neutron scattering from conformational dynamics. I. Theory and Markov models | 3.0 | 23 | Citations (PDF) |
| 171 | Dynamic neutron scattering from conformational dynamics. II. Application using molecular dynamics simulation and Markov modeling | 3.0 | 13 | Citations (PDF) |
| 172 | VinaMPI: Facilitating multiple receptor high-throughput virtual docking on high-performance computers | 4.9 | 80 | Citations (PDF) |
| 173 | Long-time mean-square displacements in proteins | 2.1 | 20 | Citations (PDF) |
| 174 | Catalytic mechanism and origin of high activity of cellulase TmCel12A at high temperature: a quantum mechanical/molecular mechanical study | 4.4 | 9 | Citations (PDF) |
| 175 | Simulation of a cellulose fiber in ionic liquid suggests a synergistic approach to dissolution | 4.4 | 63 | Citations (PDF) |
| 176 | Simulation analysis of the cellulase Cel7A carbohydrate binding module on the surface of the cellulose Iβ | 4.4 | 19 | Citations (PDF) |
| 177 | Surface Hydration Amplifies Single-Well Protein Atom Diffusion Propagating into the Macromolecular Core | 7.8 | 52 | Citations (PDF) |
| 178 | Neutron Technologies for Bioenergy Research | 0.7 | 18 | Citations (PDF) |
| 179 | Temperature-Dependent Dynamical Transitions of Different Classes of Amino Acid Residue in a Globular Protein | 15.7 | 42 | Citations (PDF) |
| 180 | Coupled Flexibility Change in Cytochrome P450cam Substrate Binding Determined by Neutron Scattering, NMR, and Molecular Dynamics Simulation | 0.4 | 27 | Citations (PDF) |
| 181 | Time-Dependent Density Functional Theory Assessment of UV Absorption of Benzoic Acid Derivatives | 2.7 | 70 | Citations (PDF) |
| 182 | Normal modes and neutrons: defining collective, functional biomolecular motions | 0.3 | 0 | Citations (PDF) |
| 183 | How does Water Boost the Protein Dynamics? | 0.4 | 0 | Citations (PDF) |
| 184 | Reconstruction of Protein Side-Chain Conformational Free Energy Surfaces From NMR-Derived Methyl Axis Order Parameters | 2.9 | 15 | Citations (PDF) |
| 185 | Radical Coupling Reactions in Lignin Synthesis: A Density Functional Theory Study | 2.9 | 120 | Citations (PDF) |
| 186 | Derivation of Mean-Square Displacements for Protein Dynamics from Elastic Incoherent Neutron Scattering | 2.9 | 54 | Citations (PDF) |
| 187 | REACH Coarse-Grained Simulation of a Cellulose Fiber | 5.4 | 35 | Citations (PDF) |
| 188 | Unwrapping of Nucleosomal DNA Ends: A Multiscale Molecular Dynamics Study | 0.4 | 68 | Citations (PDF) |
| 189 | Down-regulation of the caffeic acid O-methyltransferase gene in switchgrass reveals a novel monolignol analog | 7.0 | 104 | Citations (PDF) |
| 190 | Structural Alterations in the Nucleosome upon H3 Tail-Truncation Reveals a Crucial Role for the H2A C Terminal Docking Domain in Nucleosome Destabilization | 0.4 | 0 | Citations (PDF) |
| 191 | Reorientation and Dimerization of the Membrane-Bound Antimicrobial Peptide PGLa from Microsecond All-Atom MD Simulations | 0.4 | 52 | Citations (PDF) |
| 192 | Alteration of Water Structure by Peptide Clusters Revealed by Neutron Scattering in the Small-Angle Region (below 1 Å−1) | 0.4 | 5 | Citations (PDF) |
| 193 | Dynamics of Protein and its Hydration Water: Neutron Scattering Studies on Fully Deuterated GFP | 0.4 | 135 | Citations (PDF) |
| 194 | Molecular Simulation in the Energy Biosciences | 0.0 | 0 | Citations (PDF) |
| 195 | Stereoselection in the diels–alderase ribozyme: A molecular dynamics study | 4.9 | 6 | Citations (PDF) |
| 196 | Sassena — X-ray and neutron scattering calculated from molecular dynamics trajectories using massively parallel computers | 7.7 | 57 | Citations (PDF) |
| 197 | Enabling grand‐canonical Monte Carlo: Extending the flexibility of GROMACS through the GromPy python interface module | 4.9 | 6 | Citations (PDF) |
| 198 | Molecular simulation as a tool for studying lignin | 2.4 | 59 | Citations (PDF) |
| 199 | Structure and Dynamics of Biological Systems: Integration of Neutron Scattering with Computer Simulation | 0.0 | 5 | Citations (PDF) |
| 200 | A Solvent-Free Coarse Grain Model for Crystalline and Amorphous Cellulose Fibrils | 5.5 | 61 | Citations (PDF) |
| 201 | Configurational subdiffusion of peptides: A network study | 2.1 | 14 | Citations (PDF) |
| 202 | Simulation Analysis of the Temperature Dependence of Lignin Structure and Dynamics | 15.7 | 152 | Citations (PDF) |
| 203 | Molecular Origin of Gerstmann-Sträussler-Scheinker Syndrome: Insight from Computer Simulation of an Amyloidogenic Prion Peptide | 0.4 | 11 | Citations (PDF) |
| 204 | In Silico Partitioning and Transmembrane Insertion of Hydrophobic Peptides under Equilibrium Conditions | 15.7 | 102 | Citations (PDF) |
| 205 | Structural Characterization of Intramolecular Hg2+ Transfer between Flexibly Linked Domains of Mercuric Ion Reductase | 4.3 | 26 | Citations (PDF) |
| 206 | Vibrational Softening of a Protein on Ligand Binding | 2.9 | 39 | Citations (PDF) |
| 207 | Increase of both Order and Disorder in the First Hydration Shell with Increasing Solute Polarity | 7.8 | 39 | Citations (PDF) |
| 208 | Optimal use of data in parallel tempering simulations for the construction of discrete-state Markov models of biomolecular dynamics | 3.0 | 47 | Citations (PDF) |
| 209 | Role of magnesium ions in DNA recognition by the EcoRV restriction endonuclease | 2.8 | 14 | Citations (PDF) |
| 210 | The solvation structures of cellulose microfibrils in ionic liquids | 3.4 | 17 | Citations (PDF) |
| 211 | Ground-state properties of the retinal molecule: from quantum mechanical to classical mechanical computations of retinal proteins | 1.4 | 18 | Citations (PDF) |
| 212 | Structural modeling and molecular dynamics simulation of the actin filament | 2.6 | 42 | Citations (PDF) |
| 213 | Task‐parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high‐performance super‐computers | 4.9 | 41 | Citations (PDF) |
| 214 | Efficient Computation, Sensitivity, and Error Analysis of Committor Probabilities for Complex Dynamical Processes | 1.4 | 28 | Citations (PDF) |
| 215 | Three Classes of Motion in the Dynamic Neutron-Scattering Susceptibility of a Globular Protein | 7.8 | 79 | Citations (PDF) |
| 216 | Transfer matrix approach to the hydrogen-bonding in cellulose Iα fibrils describes the recalcitrance to thermal deconstruction | 3.0 | 5 | Citations (PDF) |
| 217 | Self-similar multiscale structure of lignin revealed by neutron scattering and molecular dynamics simulation | 2.1 | 75 | Citations (PDF) |
| 218 | Small Angle Neutron Scattering Reveals pH-dependent Conformational Changes in Trichoderma reesei Cellobiohydrolase I | 2.3 | 29 | Citations (PDF) |
| 219 | Dynamical fingerprints for probing individual relaxation processes in biomolecular dynamics with simulations and kinetic experiments | 7.5 | 110 | Citations (PDF) |
| 220 | Mutant alcohol dehydrogenase leads to improved ethanol tolerance in
<i>Clostridium thermocellum</i> | 7.5 | 178 | Citations (PDF) |
| 221 | Response of water to electric fields at temperatures below the glass transition: A molecular dynamics analysis | 3.0 | 15 | Citations (PDF) |
| 222 | Role of Histone Tails in Structural Stability of the Nucleosome | 3.3 | 115 | Citations (PDF) |
| 223 | Structured Pathway across the Transition State for Peptide Folding Revealed by Molecular Dynamics Simulations | 3.3 | 7 | Citations (PDF) |
| 224 | QM/MM Analysis of Cellulase Active Sites and Actions of the Enzymes on Substrates | 1.0 | 3 | Citations (PDF) |
| 225 | Atomistic Simulation of Lignocellulosic Biomass and Associated Cellulosomal Protein Complexes | 1.0 | 4 | Citations (PDF) |
| 226 | Probing the mechanism of cellulosome attachment to the Clostridium thermocellum cell surface: computer simulation of the Type II cohesin-dockerin complex and its variants | 2.7 | 3 | Citations (PDF) |
| 227 | Paradigm for industrial strain improvement identifies sodium acetate tolerance loci in
<i>Zymomonas mobilis</i>
and
<i>Saccharomyces cerevisiae</i> | 7.5 | 118 | Citations (PDF) |
| 228 | Hydrogen-Bond Driven Loop-Closure Kinetics in Unfolded Polypeptide Chains | 3.3 | 47 | Citations (PDF) |
| 229 | Mechanism and Kinetics of Peptide Partitioning into Membranes from All-Atom Simulations of Thermostable Peptides | 15.7 | 82 | Citations (PDF) |
| 230 | Magnesium-Dependent Active-Site Conformational Selection in the Diels−Alderase Ribozyme | 15.7 | 17 | Citations (PDF) |
| 231 | Peptide Partitioning Properties from Direct Insertion Studies | 0.4 | 30 | Citations (PDF) |
| 232 | Activity and Dynamics of an Enzyme, Pig Liver Esterase, in Near-Anhydrous Conditions | 0.4 | 16 | Citations (PDF) |
| 233 | Theory and Normal-Mode Analysis of Change in Protein Vibrational Dynamics on Ligand Binding | 2.9 | 20 | Citations (PDF) |
| 234 | Temperature Dependence of Protein Dynamics Simulated with Three Different Water Models | 5.5 | 44 | Citations (PDF) |
| 235 | Structure and Conformational Dynamics of the Metalloregulator MerR upon Binding of Hg(II) | 4.3 | 33 | Citations (PDF) |
| 236 | Mechanism of DNA Recognition by the Restriction Enzyme EcoRV | 4.3 | 27 | Citations (PDF) |
| 237 | Analysis of the Cellulose-Cellulase Interaction | 0.4 | 0 | Citations (PDF) |
| 238 | Common Folding Mechanism of a Peptide Revealed by Multiple MD Simulations | 0.4 | 0 | Citations (PDF) |
| 239 | Water Pathways in the Bacteriorhodopsin Proton Pump | 2.6 | 12 | Citations (PDF) |
| 240 | Catalytic Mechanism of Cellulose Degradation by a Cellobiohydrolase, CelS | 2.5 | 42 | Citations (PDF) |
| 241 | Enzyme activity and dynamics in near-anhydrous conditions | 0.1 | 0 | Citations (PDF) |
| 242 | Protein Dynamical Transition: Role of Methyl Dynamics and Local Diffusion 2009, , | | 3 | Citations (PDF) |
| 243 | Energy Triplets for Writing Epigenetic Marks: Insights from QM/MM Free‐Energy Simulations of Protein Lysine Methyltransferases | 3.4 | 24 | Citations (PDF) |
| 244 | A molecular mechanics force field for lignin | 4.9 | 94 | Citations (PDF) |
| 245 | REACH: A program for coarse-grained biomolecular simulation | 7.7 | 6 | Citations (PDF) |
| 246 | Nucleotide‐dependence of G‐actin conformation from multiple molecular dynamics simulations and observation of a putatively polymerization‐competent superclosed state | 2.6 | 23 | Citations (PDF) |
| 247 | Building a foundation for structure‐based cellulosome design for cellulosic ethanol: Insight into cohesin‐dockerin complexation from computer simulation | 5.9 | 21 | Citations (PDF) |
| 248 | Subdiffusion in time-averaged, confined random walks | 2.1 | 82 | Citations (PDF) |
| 249 | Common Folding Mechanism of a β-Hairpin Peptide via Non-native Turn Formation Revealed by Unbiased Molecular Dynamics Simulations | 15.7 | 36 | Citations (PDF) |
| 250 | Long-Distance Proton Transfer with a Break in the Bacteriorhodopsin Active Site | 15.7 | 32 | Citations (PDF) |
| 251 | Response of Small-Scale, Methyl Rotors to Protein−Ligand Association: A Simulation Analysis of Calmodulin−Peptide Binding | 15.7 | 15 | Citations (PDF) |
| 252 | Peptide Partitioning and Folding into Lipid Bilayers | 5.5 | 17 | Citations (PDF) |
| 253 | Instantaneous Normal Modes and the Protein Glass Transition | 0.4 | 13 | Citations (PDF) |
| 254 | REACH Coarse-Grained Normal Mode Analysis of Protein Dimer Interaction Dynamics | 0.4 | 19 | Citations (PDF) |
| 255 | Catalytic Mechanism of DNA Backbone Cleavage by the Restriction Enzyme EcoRV: A Quantum Mechanical/Molecular Mechanical Analysis | 2.9 | 36 | Citations (PDF) |
| 256 | Water Molecules in Short‐ and Long‐Distance Proton Transfer Steps of Bacteriorhodopsin Proton Pumping | 2.1 | 7 | Citations (PDF) |
| 257 | Mechanism of Hg−C Protonolysis in the Organomercurial Lyase MerB | 15.7 | 72 | Citations (PDF) |
| 258 | Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer | 5.5 | 98 | Citations (PDF) |
| 259 | Coarse Graining Methodology for the Multiscale Simulation of Complex Biological Systems | 0.4 | 1 | Citations (PDF) |
| 260 | Mechanism of a proton pump analyzed with computer simulations | 1.4 | 16 | Citations (PDF) |
| 261 | Coarse‐grained force field for the nucleosome from self‐consistent multiscaling | 4.9 | 79 | Citations (PDF) |
| 262 | Charge‐Based Interactions between Peptides Observed as the Dominant Force for Association in Aqueous Solution | 14.9 | 41 | Citations (PDF) |
| 263 | Protein Dynamics and Stability: The Distribution of Atomic Fluctuations in Thermophilic and Mesophilic Dihydrofolate Reductase Derived Using Elastic Incoherent Neutron Scattering | 0.4 | 55 | Citations (PDF) |
| 264 | REACH Coarse-Grained Biomolecular Simulation: Transferability between Different Protein Structural Classes | 0.4 | 28 | Citations (PDF) |
| 265 | Subdiffusion in Peptides Originates from the Fractal-Like Structure of Configuration Space | 7.8 | 70 | Citations (PDF) |
| 266 | Solvent Electrostriction-Driven Peptide Folding Revealed by Quasi-Gaussian Entropy Theory and Molecular Dynamics Simulation | 2.9 | 9 | Citations (PDF) |
| 267 | Packing Density of the Erythropoietin Receptor Transmembrane Domain Correlates with Amplification of Biological Responses | 2.9 | 15 | Citations (PDF) |
| 268 | Partitioning of amino-acid analogues in a five-slab membrane model | 2.3 | 28 | Citations (PDF) |
| 269 | Methyl Group Dynamics and the Onset of Anharmonicity in Myoglobin | 2.9 | 48 | Citations (PDF) |
| 270 | Key Role of Active-Site Water Molecules in Bacteriorhodopsin Proton-Transfer Reactions | 2.9 | 71 | Citations (PDF) |
| 271 | Dual Function of the Hydration Layer around an Antifreeze Protein Revealed by Atomistic Molecular Dynamics Simulations | 15.7 | 217 | Citations (PDF) |
| 272 | Hydration-Dependent Dynamical Transition in Protein: Protein Interactions at<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mo>≈</mml:mo><mml:mn>240</mml:mn><mml:mtext> </mml:mtext><mml:mtext> </mml:mtext><mml:mi mathvariant="normal">K</mml:mi></mml:math> | 7.8 | 17 | Citations (PDF) |
| 273 | Protein dynamics from X-ray crystallography: Anisotropic, global motion in diffuse scattering patterns | 2.6 | 46 | Citations (PDF) |
| 274 | Dehydration-driven solvent exposure of hydrophobic surfaces as a driving force in peptide folding | 7.5 | 78 | Citations (PDF) |
| 275 | Suppression of the back proton-transfer from Asp85 to the retinal Schiff base in bacteriorhodopsin: A theoretical analysis of structural elements | 2.6 | 43 | Citations (PDF) |
| 276 | The Principal Motions Involved in the Coupling Mechanism of the Recovery Stroke of the Myosin Motor | 4.3 | 49 | Citations (PDF) |
| 277 | Picosecond fluctuating protein energy landscape mapped by pressure temperature molecular dynamics simulation | 7.5 | 74 | Citations (PDF) |
| 278 | Hierarchical analysis of conformational dynamics in biomolecules: Transition networks of metastable states | 3.0 | 374 | Citations (PDF) |
| 279 | Lattice Dynamics of a Protein Crystal | 7.8 | 49 | Citations (PDF) |
| 280 | Differential Effects of Cholesterol, Ergosterol and Lanosterol on a Dipalmitoyl Phosphatidylcholine Membrane: A Molecular Dynamics Simulation Study | 2.9 | 139 | Citations (PDF) |
| 281 | Orientation Preferences of Backbone Secondary Amide Functional Groups in Peptide Nucleic Acid Complexes: Quantum Chemical Calculations Reveal an Intrinsic Preference of Cationic D-Amino Acid-Based Chiral PNA Analogues for the P-form | 0.4 | 18 | Citations (PDF) |
| 282 | Coarse-Grained Biomolecular Simulation with REACH: Realistic Extension Algorithm via Covariance Hessian | 0.4 | 93 | Citations (PDF) |
| 283 | Molecular Dynamics Simulations of Proteins: Can the Explicit Water Model Be Varied? | 5.5 | 66 | Citations (PDF) |
| 284 | Force‐Field Development and Molecular Dynamics Simulations of Ferrocene–Peptide Conjugates as a Scaffold for Hydrogenase Mimics | 3.4 | 33 | Citations (PDF) |
| 285 | The Structural Coupling between ATPase Activation and Recovery Stroke in the Myosin II Motor | 3.3 | 74 | Citations (PDF) |
| 286 | AM1/d Parameters for Magnesium in Metalloenzymes | 5.5 | 26 | Citations (PDF) |
| 287 | Structural and energetic determinants of primary proton transfer in bacteriorhodopsin | 2.7 | 27 | Citations (PDF) |
| 288 | Conformational heterogeneity and low-frequency vibrational modes of proteins | 2.8 | 27 | Citations (PDF) |
| 289 | Computing Best Transition Pathways in High-Dimensional Dynamical Systems: Application to the AlphaL \leftrightharpoons Beta \leftrightharpoons AlphaR Transitions in Octaalanine | 1.4 | 18 | Citations (PDF) |
| 290 | Transition Networks for the Comprehensive Characterization of Complex Conformational Change in Proteins | 5.5 | 90 | Citations (PDF) |
| 291 | Low-Temperature Protein Dynamics: A Simulation Analysis of Interprotein Vibrations and the Boson Peak at 150 K | 15.7 | 42 | Citations (PDF) |
| 292 | Temperature-Dependent Protein Dynamics: A Simulation-Based Probabilistic Diffusion-Vibration Langevin Description | 2.9 | 22 | Citations (PDF) |
| 293 | Insights into the Chemomechanical Coupling of the Myosin Motor from Simulation of Its ATP Hydrolysis Mechanism | 2.9 | 56 | Citations (PDF) |
| 294 | Simulations of the Myosin II Motor Reveal a Nucleotide-state Sensing Element that Controls the Recovery Stroke | 4.3 | 38 | Citations (PDF) |
| 295 | Enzyme hydration, activity and flexibility: A neutron scattering approach | 3.4 | 5 | Citations (PDF) |
| 296 | Analyzing large‐scale structural change in proteins: Comparison of principal component projection and sammon mapping | 2.6 | 38 | Citations (PDF) |
| 297 | Tight in Titin | 3.3 | 1 | Citations (PDF) |
| 298 | Structural Basis of Cellulosome Efficiency Explored by Small Angle X-ray Scattering | 2.3 | 96 | Citations (PDF) |
| 299 | Density functional theory analysis of dimethylphosphate hydrolysis: effect of solvation and nucleophile variation | 1.5 | 14 | Citations (PDF) |
| 300 | Low frequency enzyme dynamics as a function of temperature and hydration: A neutron scattering study | 2.2 | 25 | Citations (PDF) |
| 301 | Mechanism of a Molecular Valve in the Halorhodopsin Chloride Pump | 3.3 | 41 | Citations (PDF) |
| 302 | The α Helix Dipole: Screened Out? | 3.3 | 94 | Citations (PDF) |
| 303 | Nonuniform charge scaling (NUCS): A practical approximation of solvent electrostatic screening in proteins | 4.9 | 17 | Citations (PDF) |
| 304 | A molecular mechanics force field for biologically important sterols | 4.9 | 47 | Citations (PDF) |
| 305 | Understanding the energetics of helical peptide orientation in membranes | 2.6 | 39 | Citations (PDF) |
| 306 | Automated computation of low-energy pathways for complex rearrangements in proteins: Application to the conformational switch of Ras p21 | 2.6 | 36 | Citations (PDF) |
| 307 | Correlated Dynamics Determining X-Ray Diffuse Scattering from a Crystalline Protein Revealed by Molecular Dynamics Simulation | 7.8 | 40 | Citations (PDF) |
| 308 | Structural mechanism of the recovery stroke in the Myosin molecular motor | 7.5 | 172 | Citations (PDF) |
| 309 | Pressure-dependent transition in protein dynamics at about4kbarrevealed by molecular dynamics simulation | 2.1 | 20 | Citations (PDF) |
| 310 | Temperature and timescale dependence of protein dynamics in methanol : water mixtures | 2.8 | 14 | Citations (PDF) |
| 311 | Tuning of Retinal Twisting in Bacteriorhodopsin Controls the Directionality of the Early Photocycle Steps | 2.9 | 27 | Citations (PDF) |
| 312 | Can Proteins and Crystals Self-Catalyze Methyl Rotations? | 2.9 | 12 | Citations (PDF) |
| 313 | Langevin Model of the Temperature and Hydration Dependence of Protein Vibrational Dynamics | 2.9 | 33 | Citations (PDF) |
| 314 | Fluctuations and Correlations in Crystalline Protein Dynamics: A Simulation Analysis of Staphylococcal Nuclease | 0.4 | 79 | Citations (PDF) |
| 315 | Enzyme Activity and Flexibility at Very Low Hydration | 0.4 | 66 | Citations (PDF) |
| 316 | Catalytic Transesterification of Dialkyl Phosphates by a Bioinspired Dicopper(II) Macrocyclic Complex | 15.7 | 35 | Citations (PDF) |
| 317 | Protein/Ligand Binding Free Energies Calculated with Quantum Mechanics/Molecular Mechanics | 2.9 | 102 | Citations (PDF) |
| 318 | High-Density Hydration Layer of Lysozymes: Molecular Dynamics Decomposition of Solution Scattering Data | 5.0 | 25 | Citations (PDF) |
| 319 | Computer Simulation of Energy-Transducing Proteins and Peptide:Membrane Interactions | 1.0 | 0 | Citations (PDF) |
| 320 | Direct Determination of Vibrational Density of States Change on Ligand Binding to a Protein | 7.8 | 120 | Citations (PDF) |
| 321 | Structure, dynamics and reactions of protein hydration water | 3.9 | 58 | Citations (PDF) |
| 322 | Mechanism of Primary Proton Transfer in Bacteriorhodopsin | 3.3 | 108 | Citations (PDF) |
| 323 | Convergence properties of X-ray scattering calculated from protein crystal molecular dynamics simulations | 2.8 | 0 | Citations (PDF) |
| 324 | Kinetics of breaking a salt-bridge critical in protein unfolding | 2.8 | 17 | Citations (PDF) |
| 325 | Key Role of Electrostatic Interactions in Bacteriorhodopsin Proton Transfer | 15.7 | 97 | Citations (PDF) |
| 326 | A Common Pharmacophoric Footprint for AIDS Vaccine Design | 6.9 | 3 | Citations (PDF) |
| 327 | Neutron Frequency Windows and the Protein Dynamical Transition | 0.4 | 97 | Citations (PDF) |
| 328 | Glucose-6-phosphate dehydrogenase (G6PD) deficiency–type Zurich: a splice site mutation as an uncommon mechanism producing enzyme deficiencyBlood, 2004, 104, 2608-2608 | 1.0 | 16 | Citations (PDF) |
| 329 | Conformational Transitions in Proteins and Membranes 2004, , 485-502 | | 0 | Citations (PDF) |
| 330 | Molecular mechanics force field parameterization of the fluorescent probe rhodamine 6G using automated frequency matching | 4.9 | 39 | Citations (PDF) |
| 331 | Convergence in peptide folding simulation: Multiple trajectories of a potential AIDS pharmacophore | 3.1 | 2 | Citations (PDF) |
| 332 | Use of computer simulation in the interpretation of elastic neutron scattering in complex molecular systems: a small protein in various environments | 2.2 | 7 | Citations (PDF) |
| 333 | Molecular dynamics simulation reveals a surface salt bridge forming a kinetic trap in unfolding of truncated Staphylococcal nuclease | 2.6 | 27 | Citations (PDF) |
| 334 | Fluorescence Quenching of Dyes by Tryptophan: Interactions at Atomic Detail from Combination of Experiment and Computer Simulation | 15.7 | 168 | Citations (PDF) |
| 335 | Molecular Dynamics Decomposition of Temperature-Dependent Elastic Neutron Scattering by a Protein Solution | 0.4 | 29 | Citations (PDF) |
| 336 | Translational Hydration Water Dynamics Drives the Protein Glass Transition | 0.4 | 200 | Citations (PDF) |
| 337 | The Position of QB in the Photosynthetic Reaction Center Depends on pH: A Theoretical Analysis of the Proton Uptake upon QB Reduction | 0.4 | 30 | Citations (PDF) |
| 338 | The dynamic transition in proteins may have a simple explanation | 2.7 | 26 | Citations (PDF) |
| 339 | Time-resolved computational protein biochemistry: Solvent effects on interactions, conformational transitions and equilibrium fluctuations | 2.7 | 3 | Citations (PDF) |
| 340 | Solvent caging of internal motions in myoglobin at low temperaturesThis paper was originally presented as a poster at the Faraday Discussion 122 meeting. | 0.8 | 3 | Citations (PDF) |
| 341 | Energy resolution and dynamical heterogeneity effects on elastic incoherent neutron scattering from molecular systems | 2.1 | 74 | Citations (PDF) |
| 342 | Principal Components of the Protein Dynamical Transition | 7.8 | 178 | Citations (PDF) |
| 343 | Protein Dynamics: Glass Transition and Mechanical Function | 0.0 | 0 | Citations (PDF) |
| 344 | Neutron Inelastic Scattering as a High‐Resolution Vibrational Spectroscopy: New Tool for the Study of Protein Dynamics | 2.0 | 13 | Citations (PDF) |
| 345 | The Glass Transition in Proteins 2003, , 503-511 | | 0 | Citations (PDF) |
| 346 | Solution Structure of a Putative HIV1 Immunogenic Peptide: Computer Simulation of the Principal CD4 Binding Domain of gp120 | 6.9 | 5 | Citations (PDF) |
| 347 | Protein Unfolding Transitions in an Intrinsically Unstable Annexin Domain: Molecular Dynamics Simulation and Comparison with Nuclear Magnetic Resonance Data | 0.4 | 9 | Citations (PDF) |
| 348 | Temperature Dependence of Protein Dynamics: Computer Simulation Analysis of Neutron Scattering Properties | 0.4 | 89 | Citations (PDF) |
| 349 | Detection of Individual p53-Autoantibodies by Using Quenched Peptide-Based Molecular Probes | 14.9 | 60 | Citations (PDF) |
| 350 | Can the calculation of ligand binding free energies be improved with continuum solvent electrostatics and an ideal-gas entropy correction? | 4.9 | 67 | Citations (PDF) |
| 351 | SASSIM: a method for calculating small-angle X-ray and neutron scattering and the associated molecular envelope from explicit-atom models of solvated proteins | 2.4 | 57 | Citations (PDF) |
| 352 | Protein hydration water: Structure and thermodynamics | 5.1 | 35 | Citations (PDF) |
| 353 | Is the first hydration shell of lysozyme of higher density than bulk water? | 7.5 | 374 | Citations (PDF) |
| 354 | Computer Simulation of Protein Unfolding 2002, , 260-268 | | 0 | Citations (PDF) |
| 355 | From Sequence to Structure and Function 2002, , 141-148 | | 0 | Citations (PDF) |
| 356 | Radially Softening Diffusive Motions in a Globular Protein | 0.4 | 74 | Citations (PDF) |
| 357 | Dissecting the Vibrational Entropy Change on Protein/Ligand Binding: Burial of a Water Molecule in Bovine Pancreatic Trypsin Inhibitor | 2.9 | 85 | Citations (PDF) |
| 358 | X-Ray and Neutron Scattering as Probes of the Dynamics ofBiological Molecules 2001, , | | 0 | Citations (PDF) |
| 359 | Enzyme activity and dynamics: xylanase activity in the absence of fast anharmonic dynamics | 4.0 | 19 | Citations (PDF) |
| 360 | Enzyme activity and dynamics: xylanase activity in the absence of fast anharmonic dynamics | 4.0 | 45 | Citations (PDF) |
| 361 | Dynamic simulation of the mouse prion protein | 3.1 | 26 | Citations (PDF) |
| 362 | Change in backbone torsion angle distribution on protein folding | 5.9 | 12 | Citations (PDF) |
| 363 | Solvent dependence of dynamic transitions in protein solutions | 7.5 | 123 | Citations (PDF) |
| 364 | Structure of the Mα2-3 toxin α antibody–antigen complex: combination of modelling with functional mapping experimental results | 2.7 | 1 | Citations (PDF) |
| 365 | Atomic Detail Peptide-Membrane Interactions: Molecular Dynamics Simulation of Gramicidin S in a DMPC Bilayer | 0.4 | 35 | Citations (PDF) |
| 366 | Cryosolvents useful for protein and enzyme studies below −100°C | 2.3 | 8 | Citations (PDF) |
| 367 | S100 protein–annexin interactions: a model of the (Anx2-p11)2 heterotetramer complex | 3.6 | 25 | Citations (PDF) |
| 368 | Pathway for Large-Scale Conformational Change in Annexin V | 2.9 | 26 | Citations (PDF) |
| 369 | Molecular dynamics simulations of the isolated domain 1 of annexin I | 1.4 | 5 | Citations (PDF) |
| 370 | Efficient calculation of two-dimensional adiabatic and free energy maps: Application to the isomerization of the C13?C14 and C15?N16 bonds in the retinal of bacteriorhodopsin | 4.9 | 28 | Citations (PDF) |
| 371 | Modelling and simulation of light-activated membrane proteins: Dynamical transitions in bacteriorhodopsin | 2.7 | 1 | Citations (PDF) |
| 372 | Enzyme Dynamics and Activity: Time-Scale Dependence of Dynamical Transitions in Glutamate Dehydrogenase Solution | 0.4 | 88 | Citations (PDF) |
| 373 | Simulation Analysis of the Retinal Conformational Equilibrium in Dark-Adapted Bacteriorhodopsin | 0.4 | 33 | Citations (PDF) |
| 374 | Molecular Dynamics Simulation of the Cyclic Decapeptide Antibiotic, Gramicidin S, in Dimethyl Sulfoxide Solution | 2.9 | 16 | Citations (PDF) |
| 375 | The influence of helix morphology on co-operative polyamide backbone conformational flexibility in peptide nucleic acid complexes 1 1Edited by I. Tinoco | 4.3 | 10 | Citations (PDF) |
| 376 | Oxidation of tetrahydro-beta-carboline by cytochrome P-450cam . Determination and rationalisation of product distribution | 0.2 | 3 | Citations (PDF) |
| 377 | Simulation evidence for experimentally detectable low-temperature vibrational inhomogeneity in a globular protein | 3.1 | 17 | Citations (PDF) |
| 378 | Structural modeling of the complex between an acetylcholine receptor-mimicking antibody and its snake toxin antigen 1998, 30, 249-263 | | 3 | Citations (PDF) |
| 379 | Excluded volume in the configurational distribution of a strongly‐denatured protein | 5.9 | 27 | Citations (PDF) |
| 380 | Nanosecond Protein Dynamics: First Detection of a Neutron Incoherent Spin−Echo Signal | 15.7 | 10 | Citations (PDF) |
| 381 | X-ray diffuse scattering and rigid-body motion in crystalline lysozyme probed by molecular dynamics simulation 1 1Edited by R. Huber | 4.3 | 51 | Citations (PDF) |
| 382 | Enzyme Activity below the Dynamical Transition at 220 K | 0.4 | 136 | Citations (PDF) |
| 383 | Dynamics of alkane chains included in an organic matrix: Molecular dynamics simulation and comparison with neutron scattering experiment | 3.0 | 20 | Citations (PDF) |
| 384 | Simulation of Collective Dynamics ofn-Nonadecane in the Urea Inclusion Compound | 2.9 | 12 | Citations (PDF) |
| 385 | Fluctuation and Correlation in Crystalline Lysozyme | 2.8 | 8 | Citations (PDF) |
| 386 | Quantum Chemical and Free Energy Simulation Analysis of Retinal Conformational Energetics | 2.8 | 32 | Citations (PDF) |
| 387 | High-Resolution Vibrational Inelastic Neutron Scattering: A New Spectroscopic Tool for Globular Proteins⊥ | 15.7 | 50 | Citations (PDF) |
| 388 | Dynamics of proteins: Correlation and diffusion | 2.8 | 1 | Citations (PDF) |
| 389 | Motions in native and denatured proteins | 2.8 | 2 | Citations (PDF) |
| 390 | Picosecond dynamical changes on denaturation of yeast phosphoglycerate kinase revealed by quasielastic neutron scattering | 2.6 | 60 | Citations (PDF) |
| 391 | Picosecond dynamical changes on denaturation of yeast phosphoglycerate kinase revealed by quasielastic neutron scattering | 2.6 | 1 | Citations (PDF) |
| 392 | Dynamics of biomolecules: Simulation versus X-ray, neutron and infrared experiment 1997, , 305-360 | | 5 | Citations (PDF) |
| 393 | Denaturation of Truncated Staphylococcal Nuclease in Molecular Dynamics Simulation at 300 K | 15.7 | 18 | Citations (PDF) |
| 394 | Molecular dynamics analysis of charge fluctuations associated with far-infrared absorption in water | 2.4 | 33 | Citations (PDF) |
| 395 | A Model for the Photosystem II Reaction Center Core Including the Structure of the Primary Donor P680†,‡ | 2.9 | 209 | Citations (PDF) |
| 396 | Structural model of the anti-snake-toxin antibody, Mα2,3 1996, 26, 9-31 | | 11 | Citations (PDF) |
| 397 | Molecular dynamics simulation ofn‐nonadecane in urea inclusion compound. I. Comparison with quasielastic neutron scattering experiment | 3.0 | 28 | Citations (PDF) |
| 398 | Molecular dynamics simulation ofn‐nonadecane in urea inclusion compound. II. Rotational distribution and elastic incoherent structure factor | 3.0 | 23 | Citations (PDF) |
| 399 | Molecular dynamics analysis of charge fluctuations associated with far-infrared absorption in water | 2.4 | 3 | Citations (PDF) |
| 400 | Conformational energetics of a partially symmetrized photosynthetic reaction centre | 2.8 | 5 | Citations (PDF) |
| 401 | SERENA: a program for calculating X-ray diffuse scattering intensities from molecular dynamics trajectories | 7.7 | 17 | Citations (PDF) |
| 402 | Structural model of the photosynthetic reaction center ofRhodobacter capsulatus | 2.6 | 23 | Citations (PDF) |
| 403 | Collective Vibrations in Crystalline L-Alanine | 2.9 | 40 | Citations (PDF) |
| 404 | Structural Basis of Antibody Cross-Reactivity: Solution Conformation of an Immunogenic Peptide Fragment Containing both T and B Epitopes | 2.9 | 13 | Citations (PDF) |
| 405 | Engineering of protein epitopes: a single deletion in a snake toxin generates full binding capacity to a previously unrecognized antibody | 2.7 | 7 | Citations (PDF) |
| 406 | Molecular mechanics analysis of peptide group hydrogen bonding cooperativity and influence on Φand Ψ rotational barriers | 1.5 | 10 | Citations (PDF) |
| 407 | Liquid-like Side-chain Dynamics in Myoglobin | 4.3 | 97 | Citations (PDF) |
| 408 | Lattice vibrations in crystallineL-alanine | 3.1 | 14 | Citations (PDF) |
| 409 | Computer simulations of the flexibility of a series of synthetic cyclic peptide analogues | 3.1 | 10 | Citations (PDF) |
| 410 | Picosecond timescale rigid-helix and side-chain motions in deoxymyoglobin | 2.6 | 48 | Citations (PDF) |
| 411 | Empirical force field study of geometries and conformational transitions of some organic molecules | 15.7 | 125 | Citations (PDF) |
| 412 | Inelastic neutron scattering analysis of low‐frequency motions in proteins: Harmonic and damped harmonic models of bovine pancreatic tryspin inhibitor | 3.0 | 87 | Citations (PDF) |
| 413 | Internal dynamics of globular proteins: Comparison of neutron scattering measurements and theoretical models | 2.8 | 30 | Citations (PDF) |
| 414 | Inelastic neutron scattering analysis of picosecond internal protein dynamics | 4.3 | 95 | Citations (PDF) |
| 415 | Direct Measurement of Hydration-Related Dynamic Changes in Lysozyme using Inelastic Neutron Scattering Spectroscopy | 2.8 | 34 | Citations (PDF) |
| 416 | Low Frequency Dynamics of BPTI Studied by Inelastic Neutron Scattering | 0.0 | 1 | Citations (PDF) |
| 417 | Low frequency dynamics of proteins studied by neutron time-of-flight spectroscopy | 0.9 | 8 | Citations (PDF) |
| 418 | Low frequency dynamics of proteins studied by neutron time-of-flight spectroscopy | 0.9 | 5 | Citations (PDF) |
| 419 | Inelastic neutron scattering analysis of low frequency motion in proteins: A normal mode study of the bovine pancreatic trypsin inhibitor | 3.0 | 64 | Citations (PDF) |
| 420 | Radial distributions of water—water distances in protein crystals | 8.2 | 4 | Citations (PDF) |
| 421 | Amphiphilic Co-Solvents Modulate the Structure of Membrane Domains | 7.0 | 3 | Citations (PDF) |
