| 1 | Understanding the coarse-grained free energy landscape of phospholipids and their phase separation | 2.2 | 3 | Citations (PDF) |
| 2 | On the emergence of machine-learning methods in bottom-up coarse-graining | 6.4 | 15 | Citations (PDF) |
| 3 | Data-driven equation-free dynamics applied to many-protein complexes: The microtubule tip relaxation | 2.2 | 7 | Citations (PDF) |
| 4 | Entropy-based methods for formulating bottom-up ultra-coarse-grained models | 2.8 | 3 | Citations (PDF) |
| 5 | PLUMED Tutorials: A collaborative, community-driven learning ecosystem | 2.8 | 29 | Citations (PDF) |
| 6 | Molecular mechanism of Arp2/3 complex activation by nucleation-promoting factors and an actin monomer | 7.5 | 3 | Citations (PDF) |
| 7 | Metastable Shared Proton Complexes in Aqueous Sulfuric Acid Solutions | 4.2 | 3 | Citations (PDF) |
| 8 | Understanding dynamics in coarse-grained models. V. Extension of coarse-grained dynamics theory to non-hard sphere systems | 2.8 | 3 | Citations (PDF) |
| 9 | Kinetic implications of IP
6
anion binding on the molecular switch of HIV-1 capsid assembly | 10.9 | 6 | Citations (PDF) |
| 10 | Exploring the structural and dynamical features of bacterial-tubulin FtsZ | 2.2 | 2 | Citations (PDF) |
| 11 | A Hybrid Bottom-Up and Data-Driven Machine Learning Approach for Accurate Coarse-Graining of Large Molecular Complexes | 5.1 | 3 | Citations (PDF) |
| 12 | MSBack: Multiscale Backmapping of Highly Coarse-Grained Proteins Using Constrained Diffusion | 5.1 | 7 | Citations (PDF) |
| 13 | On the curvature and relaxation of microtubule plus-end tips | 2.2 | 1 | Citations (PDF) |
| 14 | Coarse-graining in quantum mechanics: Distinguishable and indistinguishable particles | 2.8 | 0 | Citations (PDF) |
| 15 | From Molecular Dynamics to the Conductivity of Sulfuric Acid: Ultrafast Optical Kerr Effect Experiments and Ab Initio Molecular Dynamics Simulations | 15.0 | 4 | Citations (PDF) |
| 16 | Conformational transitions of the HIV-1 Gag polyprotein upon multimerization and gRNA binding | 2.2 | 7 | Citations (PDF) |
| 17 | On the Key Influence of Amino Acid Ionic Liquid Anions on CO2 Capture | 15.0 | 60 | Citations (PDF) |
| 18 | Molecular dynamics simulations of HIV-1 matrix-membrane interactions at different stages of viral maturation | 2.2 | 8 | Citations (PDF) |
| 19 | HIV-1 capsid shape, orientation, and entropic elasticity regulate translocation into the nuclear pore complex | 7.5 | 46 | Citations (PDF) |
| 20 | Cooperative Membrane Binding of HIV-1 Matrix Proteins | 2.7 | 5 | Citations (PDF) |
| 21 | Kinetic network modeling with molecular simulation inputs: A proton-coupled phosphate symporter | 2.2 | 8 | Citations (PDF) |
| 22 | Molecular Tuning of Reactivity of Zeolite Protons in HZSM-5 | 15.0 | 10 | Citations (PDF) |
| 23 | Prediction of the essential intermolecular contacts for side‐binding of VASP on F‐actin | 1.5 | 4 | Citations (PDF) |
| 24 | Making the cut: Multiscale simulation of membrane remodeling | 6.4 | 12 | Citations (PDF) |
| 25 | Molecular Dynamics Simulation of Complex Reactivity with the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) Software Package | 2.7 | 15 | Citations (PDF) |
| 26 | The SARS-CoV-2 nucleoprotein associates with anionic lipid membranes | 2.2 | 11 | Citations (PDF) |
| 27 | Cracked actin filaments as mechanosensitive receptors | 2.2 | 18 | Citations (PDF) |
| 28 | Mechanism of phosphate release from actin filaments | 7.5 | 8 | Citations (PDF) |
| 29 | Understanding dynamics in coarse-grained models. IV. Connection of fine-grained and coarse-grained dynamics with the Stokes–Einstein and Stokes–Einstein–Debye relations | 2.8 | 4 | Citations (PDF) |
| 30 | QM/CG-MM: Systematic Embedding of Quantum Mechanical Systems in a Coarse-Grained Environment with Accurate Electrostatics | 2.5 | 8 | Citations (PDF) |
| 31 | Autobiography of Gregory A. Voth | 2.7 | 0 | Citations (PDF) |
| 32 | Quantitative insights into the mechanism of proton conduction and selectivity for the human voltage-gated proton channel Hv1 | 7.5 | 7 | Citations (PDF) |
| 33 | Lipid organization by the Caveolin-1 complex | 2.2 | 16 | Citations (PDF) |
| 34 | Changing Your Martini Can Still Give You a Hangover | 5.1 | 24 | Citations (PDF) |
| 35 | Megamolecule Self-Assembly Networks: A Combined Computational and Experimental Design Strategy | 15.0 | 5 | Citations (PDF) |
| 36 | Activation of the Influenza B M2 Proton Channel (BM2) | 2.4 | 5 | Citations (PDF) |
| 37 | Enhancing the Assembly Properties of Bottom-Up Coarse-Grained Phospholipids | 5.1 | 13 | Citations (PDF) |
| 38 | Understanding dynamics in coarse-grained models. I. Universal excess entropy scaling relationship | 2.8 | 43 | Citations (PDF) |
| 39 | Understanding dynamics in coarse-grained models. II. Coarse-grained diffusion modeled using hard sphere theory | 2.8 | 22 | Citations (PDF) |
| 40 | Critical mechanistic features of HIV-1 viral capsid assembly | 10.9 | 56 | Citations (PDF) |
| 41 | The role of conformational change and key glutamic acid residues in the ClC-ec1 antiporter | 2.2 | 6 | Citations (PDF) |
| 42 | How Does Electronic Polarizability or Scaled-Charge Affect the Interfacial Properties of Room Temperature Ionic Liquids? | 2.7 | 15 | Citations (PDF) |
| 43 | Statistical Mechanical Design Principles for Coarse-Grained Interactions across Different Conformational Free Energy Surfaces | 4.2 | 11 | Citations (PDF) |
| 44 | Utilizing Machine Learning to Greatly Expand the Range and Accuracy of Bottom-Up Coarse-Grained Models through Virtual Particles | 5.1 | 30 | Citations (PDF) |
| 45 | Acidic Conditions Impact Hydrophobe Transfer across the Oil–Water Interface in Unusual Ways | 2.7 | 2 | Citations (PDF) |
| 46 | Transient water wires mediate selective proton transport in designed channel proteins | 18.7 | 58 | Citations (PDF) |
| 47 | The structure of phosphatidylinositol remodeling MBOAT7 reveals its catalytic mechanism and enables inhibitor identification | 13.7 | 18 | Citations (PDF) |
| 48 | Using classifiers to understand coarse-grained models and their fidelity with the underlying all-atom systems | 2.8 | 2 | Citations (PDF) |
| 49 | Deciphering the dynamic codes: Advances in biomolecular modeling and simulation | 6.4 | 0 | Citations (PDF) |
| 50 | Structure and function of lipid droplet assembly complexes | 6.4 | 60 | Citations (PDF) |
| 51 | Dynamics of upstream ESCRT organization at the HIV-1 budding site | 2.2 | 13 | Citations (PDF) |
| 52 | Unveiling the catalytic mechanism of GTP hydrolysis in microtubules | 7.5 | 28 | Citations (PDF) |
| 53 | Elucidating the Molecular Mechanism of CO2 Capture by Amino Acid Ionic Liquids | 15.0 | 76 | Citations (PDF) |
| 54 | Proton Dissociation and Delocalization under Stepwise Hydration of Zeolite HZSM-5 | 3.1 | 19 | Citations (PDF) |
| 55 | OpenMSCG: A Software Tool for Bottom-Up Coarse-Graining | 2.7 | 60 | Citations (PDF) |
| 56 | Understanding dynamics in coarse-grained models. III. Roles of rotational motion and translation-rotation coupling in coarse-grained dynamics | 2.8 | 9 | Citations (PDF) |
| 57 | Gaussian representation of coarse-grained interactions of liquids: Theory, parametrization, and transferability | 2.8 | 6 | Citations (PDF) |
| 58 | Can a coarse-grained water model capture the key physical features of the hydrophobic effect? | 2.8 | 8 | Citations (PDF) |
| 59 | K-Means Clustering Coarse-Graining (KMC-CG): A Next Generation Methodology for Determining Optimal Coarse-Grained Mappings of Large Biomolecules | 5.1 | 26 | Citations (PDF) |
| 60 | Coarse-Graining with Equivariant Neural Networks: A Path Toward Accurate and Data-Efficient Models | 2.7 | 26 | Citations (PDF) |
| 61 | Key Factors Governing Initial Stages of Lipid Droplet Formation | 2.7 | 23 | Citations (PDF) |
| 62 | Using Machine Learning to Greatly Accelerate Path Integral
Ab Initio
Molecular Dynamics | 5.1 | 30 | Citations (PDF) |
| 63 | Multiscale Simulation of an Influenza A M2 Channel Mutant Reveals Key Features of Its Markedly Different Proton Transport Behavior | 15.0 | 20 | Citations (PDF) |
| 64 | Ion permeation, selectivity, and electronic polarization in fluoride channels | 2.2 | 18 | Citations (PDF) |
| 65 | Cooperative multivalent receptor binding promotes exposure of the SARS-CoV-2 fusion machinery core | 13.7 | 48 | Citations (PDF) |
| 66 | Strain and rupture of HIV-1 capsids during uncoating | 7.5 | 47 | Citations (PDF) |
| 67 | Static and Dynamic Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature with Path Integral Simulations at Ambient Temperature | 5.1 | 28 | Citations (PDF) |
| 68 | Proton coupling and the multiscale kinetic mechanism of a peptide transporter | 2.2 | 25 | Citations (PDF) |
| 69 | Inositol Hexakisphosphate (IP6) Accelerates Immature HIV-1 Gag Protein Assembly toward Kinetically Trapped Morphologies | 15.0 | 27 | Citations (PDF) |
| 70 | Coarse-Graining of Imaginary Time Feynman Path Integrals: Inclusion of Intramolecular Interactions and Bottom-up Force-Matching | 2.5 | 10 | Citations (PDF) |
| 71 | Bottom-up Coarse-Graining: Principles and Perspectives | 5.1 | 282 | Citations (PDF) |
| 72 | Centroid Molecular Dynamics Can Be Greatly Accelerated through Neural Network Learned Centroid Forces Derived from Path Integral Molecular Dynamics | 5.1 | 22 | Citations (PDF) |
| 73 | Accurate pKa Calculations in Proteins with Reactive Molecular Dynamics Provide Physical Insight Into the Electrostatic Origins of Their Values | 2.7 | 10 | Citations (PDF) |
| 74 | Prion-like low complexity regions enable avid virus-host interactions during HIV-1 infection | 13.7 | 62 | Citations (PDF) |
| 75 | Activated I-BAR IRSp53 clustering controls the formation of VASP-actin–based membrane protrusions | 10.9 | 44 | Citations (PDF) |
| 76 | Generalized Transition State Theory Treatment of Water-Assisted Proton Transport Processes in Proteins | 2.7 | 8 | Citations (PDF) |
| 77 | A multiscale coarse-grained model of the SARS-CoV-2 virion | 2.2 | 185 | Citations (PDF) |
| 78 | Immature HIV-1 assembles from Gag dimers leaving partial hexamers at lattice edges as potential substrates for proteolytic maturation | 7.5 | 58 | Citations (PDF) |
| 79 | Coarse-Grained Force Fields from the Perspective of Statistical Mechanics: Better Understanding of the Origins of a MARTINI Hangover | 5.1 | 90 | Citations (PDF) |
| 80 | Molecular interactions of the M and E integral membrane proteins of SARS-CoV-2 | 3.0 | 24 | Citations (PDF) |
| 81 | Structural basis of fast- and slow-severing actin–cofilactin boundaries | 2.2 | 23 | Citations (PDF) |
| 82 | A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). II. Temperature transferability and structural properties at low temperature | 2.8 | 22 | Citations (PDF) |
| 83 | Lipid-Composition-Mediated Forces Can Stabilize Tubular Assemblies of I-BAR Proteins | 2.2 | 30 | Citations (PDF) |
| 84 | A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). I. General theory and model | 2.8 | 30 | Citations (PDF) |
| 85 | Constructing many-body dissipative particle dynamics models of fluids from bottom-up coarse-graining | 2.8 | 38 | Citations (PDF) |
| 86 | Compressive and Tensile Deformations Alter ATP Hydrolysis and Phosphate Release Rates in Actin Filaments | 5.1 | 20 | Citations (PDF) |
| 87 | Synthesis, Characterization, and Simulation of Four-Armed Megamolecules | 5.1 | 14 | Citations (PDF) |
| 88 | The hopping mechanism of the hydrated excess proton and its contribution to proton diffusion in water | 2.8 | 27 | Citations (PDF) |
| 89 | Physical Characterization of Triolein and Implications for Its Role in Lipid Droplet Biogenesis | 2.7 | 23 | Citations (PDF) |
| 90 | Key computational findings reveal proton transfer as driving the functional cycle in the phosphate transporter PiPT | 7.5 | 21 | Citations (PDF) |
| 91 | Structural Characterization of Protonated Water Clusters Confined in HZSM-5 Zeolites | 15.0 | 68 | Citations (PDF) |
| 92 | Advanced Materials for Energy-Water Systems: The Central Role of Water/Solid Interfaces in Adsorption, Reactivity, and Transport | 52.5 | 90 | Citations (PDF) |
| 93 | Formin Cdc12’s specific actin assembly properties are tailored for cytokinesis in fission yeast | 2.2 | 13 | Citations (PDF) |
| 94 | Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface | 5.1 | 15 | Citations (PDF) |
| 95 | Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory | 2.7 | 32 | Citations (PDF) |
| 96 | Integrin-based mechanosensing through conformational deformation | 2.2 | 45 | Citations (PDF) |
| 97 | Resolving the Structural Debate for the Hydrated Excess Proton in Water | 15.0 | 78 | Citations (PDF) |
| 98 | Preservation of HIV-1 Gag Helical Bundle Symmetry by Bevirimat Is Central to Maturation Inhibition | 15.0 | 21 | Citations (PDF) |
| 99 | A quantitative paradigm for water-assisted proton transport through proteins and other confined spaces | 7.5 | 47 | Citations (PDF) |
| 100 | Local conformational dynamics regulating transport properties of a Cl−/H+ antiporter | 4.8 | 12 | Citations (PDF) |
| 101 | Temperature and Phase Transferable Bottom-up Coarse-Grained Models | 5.1 | 47 | Citations (PDF) |
| 102 | Molecular Origins of the Barriers to Proton Transport in Acidic Aqueous Solutions | 2.7 | 20 | Citations (PDF) |
| 103 | Multiscale Simulation Reveals Passive Proton Transport Through SERCA on the Microsecond Timescale | 2.2 | 17 | Citations (PDF) |
| 104 | Structural basis for polarized elongation of actin filaments | 7.5 | 48 | Citations (PDF) |
| 105 | Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of Water | 5.1 | 12 | Citations (PDF) |
| 106 | Density Functional Theory-Based Quantum Mechanics/Coarse-Grained Molecular Mechanics: Theory and Implementation | 5.1 | 18 | Citations (PDF) |
| 107 | Atomic-scale characterization of mature HIV-1 capsid stabilization by inositol hexakisphosphate (IP
6
) | 10.9 | 46 | Citations (PDF) |
| 108 | Influenza A M2 Inhibitor Binding Understood through Mechanisms of Excess Proton Stabilization and Channel Dynamics | 15.0 | 29 | Citations (PDF) |
| 109 | Microtubule Simulations Provide Insight into the Molecular Mechanism Underlying Dynamic Instability | 2.2 | 42 | Citations (PDF) |
| 110 | A helical assembly of human ESCRT-I scaffolds reverse-topology membrane scission | 8.8 | 61 | Citations (PDF) |
| 111 | What Coordinate Best Describes the Affinity of the Hydrated Excess Proton for the Air–Water Interface? | 2.7 | 17 | Citations (PDF) |
| 112 | Interfacial solvation and slow transport of hydrated excess protons in non-ionic reverse micelles | 2.7 | 6 | Citations (PDF) |
| 113 | TRIM5α self-assembly and compartmentalization of the HIV-1 viral capsid | 13.7 | 69 | Citations (PDF) |
| 114 | Water-Assisted Proton Transport in Confined Nanochannels | 3.1 | 26 | Citations (PDF) |
| 115 | Cholesterol Alters the Orientation and Activity of the Influenza Virus M2 Amphipathic Helix in the Membrane | 2.7 | 26 | Citations (PDF) |
| 116 | Reactive Coarse-Grained Molecular Dynamics | 5.1 | 14 | Citations (PDF) |
| 117 | Anisotropic Motions of Fibrils Dictated by Their Orientations in the Lamella: A Coarse-Grained Model of a Plant Cell Wall | 2.7 | 15 | Citations (PDF) |
| 118 | Dynamic Protonation Dramatically Affects the Membrane Permeability of Drug-like Molecules | 15.0 | 89 | Citations (PDF) |
| 119 | Plastic Deformation and Fragmentation of Strained Actin Filaments | 2.2 | 26 | Citations (PDF) |
| 120 | Understanding Missing Entropy in Coarse-Grained Systems: Addressing Issues of Representability and Transferability | 4.2 | 67 | Citations (PDF) |
| 121 | Mechanical and kinetic factors drive sorting of F-actin cross-linkers on bundles | 7.5 | 51 | Citations (PDF) |
| 122 | Unusual Organization of I-BAR Proteins on Tubular and Vesicular Membranes | 2.2 | 39 | Citations (PDF) |
| 123 | Proton-Induced Conformational and Hydration Dynamics in the Influenza A M2 Channel | 15.0 | 35 | Citations (PDF) |
| 124 | Compatible observable decompositions for coarse-grained representations of real molecular systems | 2.8 | 20 | Citations (PDF) |
| 125 | Adversarial-residual-coarse-graining: Applying machine learning theory to systematic molecular coarse-graining | 2.8 | 41 | Citations (PDF) |
| 126 | Systematic Coarse-Grained Lipid Force Fields with Semiexplicit Solvation via Virtual Sites | 5.1 | 43 | Citations (PDF) |
| 127 | Coarse-graining of many-body path integrals: Theory and numerical approximations | 2.8 | 7 | Citations (PDF) |
| 128 | Off-Pathway Assembly: A Broad-Spectrum Mechanism of Action for Drugs That Undermine Controlled HIV-1 Viral Capsid Formation | 15.0 | 50 | Citations (PDF) |
| 129 | Multiscale model of integrin adhesion assembly | 3.1 | 52 | Citations (PDF) |
| 130 | Coarse-graining involving virtual sites: Centers of symmetry coarse-graining | 2.8 | 24 | Citations (PDF) |
| 131 | Multiconfigurational Coarse-Grained Molecular Dynamics | 5.1 | 27 | Citations (PDF) |
| 132 | Coarse-Grained Simulation of Full-Length Integrin Activation | 2.2 | 30 | Citations (PDF) |
| 133 | Ena/VASP processive elongation is modulated by avidity on actin filaments bundled by the filopodia cross-linker fascin | 2.5 | 61 | Citations (PDF) |
| 134 | Lamellipodium is a myosin-independent mechanosensor | 7.5 | 138 | Citations (PDF) |
| 135 | Quantum mechanics/coarse-grained molecular mechanics (QM/CG-MM) | 2.8 | 18 | Citations (PDF) |
| 136 | Multiscale Kinetic Modeling Reveals an Ensemble of Cl
–
/H
+
Exchange Pathways in ClC-ec1 Antiporter | 15.0 | 55 | Citations (PDF) |
| 137 | Quantum theory of multiscale coarse-graining | 2.8 | 16 | Citations (PDF) |
| 138 | Mechanism and Determinants of Amphipathic Helix-Containing Protein Targeting to Lipid Droplets | 7.7 | 243 | Citations (PDF) |
| 139 | Organizing membrane-curving proteins: the emerging dynamical picture | 6.4 | 49 | Citations (PDF) |
| 140 | Ultra-Coarse-Grained Models Allow for an Accurate and Transferable Treatment of Interfacial Systems | 5.1 | 60 | Citations (PDF) |
| 141 | Modulating the Chemical Transport Properties of a Transmembrane Antiporter via Alternative Anion Flux | 15.0 | 28 | Citations (PDF) |
| 142 | Advances in coarse-grained modeling of macromolecular complexes | 6.4 | 138 | Citations (PDF) |
| 143 | Ultra-Coarse-Grained Liquid State Models with Implicit Hydrogen Bonding | 5.1 | 28 | Citations (PDF) |
| 144 | Multiscale simulation of actin filaments and actin-associated proteins | 3.0 | 11 | Citations (PDF) |
| 145 | Insights into the Cooperative Nature of ATP Hydrolysis in Actin Filaments | 2.2 | 33 | Citations (PDF) |
| 146 | Mesoscopic coarse-grained representations of fluids rigorously derived from atomistic models | 2.8 | 29 | Citations (PDF) |
| 147 | The 2018 biomembrane curvature and remodeling roadmap | 2.9 | 266 | Citations (PDF) |
| 148 | Entropic forces drive clustering and spatial localization of influenza A M2 during viral budding | 7.5 | 57 | Citations (PDF) |
| 149 | Molecular transport through membranes: Accurate permeability coefficients from multidimensional potentials of mean force and local diffusion constants | 2.8 | 62 | Citations (PDF) |
| 150 | The Theory of Ultra-Coarse-Graining. 3. Coarse-Grained Sites with Rapid Local Equilibrium of Internal States | 5.1 | 68 | Citations (PDF) |
| 151 | Highly Coarse-Grained Representations of Transmembrane Proteins | 5.1 | 25 | Citations (PDF) |
| 152 | Communication: Improved ab initio molecular dynamics by minimally biasing with experimental data | 2.8 | 23 | Citations (PDF) |
| 153 | IR spectral assignments for the hydrated excess proton in liquid water | 2.8 | 69 | Citations (PDF) |
| 154 | Reactive molecular dynamics models from ab initio molecular dynamics data using relative entropy minimization | 2.7 | 6 | Citations (PDF) |
| 155 | Non-uniqueness of quantum transition state theory and general dividing surfaces in the path integral space | 2.8 | 8 | Citations (PDF) |
| 156 | Friction Mediates Scission of Tubular Membranes Scaffolded by BAR ProteinsCell, 2017, 170, 172-184.e11 | 33.6 | 214 | Citations (PDF) |
| 157 | Role of solvation structure in the shuttling of the hydrated excess proton | 1.6 | 8 | Citations (PDF) |
| 158 | Understanding the essential proton-pumping kinetic gates and decoupling mutations in cytochrome
c
oxidase | 7.5 | 46 | Citations (PDF) |
| 159 | Simulating Protein Mediated Hydrolysis of ATP and Other Nucleoside Triphosphates by Combining QM/MM Molecular Dynamics with Advances in Metadynamics | 5.1 | 52 | Citations (PDF) |
| 160 | Mechanoregulated inhibition of formin facilitates contractile actomyosin ring assembly | 13.7 | 78 | Citations (PDF) |
| 161 | Phosphomimetic S3D cofilin binds but only weakly severs actin filaments | 2.2 | 47 | Citations (PDF) |
| 162 | Delocalization and stretch-bend mixing of the HOH bend in liquid water | 2.8 | 74 | Citations (PDF) |
| 163 | The mesoscopic membrane with proteins (MesM-P) model | 2.8 | 24 | Citations (PDF) |
| 164 | Actin Filament Strain Promotes Severing and Cofilin Dissociation | 2.2 | 60 | Citations (PDF) |
| 165 | Extending the range and physical accuracy of coarse-grained models: Order parameter dependent interactions | 2.8 | 60 | Citations (PDF) |
| 166 | Coarse-Grained Directed Simulation | 5.1 | 15 | Citations (PDF) |
| 167 | Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data | 2.8 | 12 | Citations (PDF) |
| 168 | Long-Range Organization of Membrane-Curving Proteins | 9.2 | 55 | Citations (PDF) |
| 169 | Proton movement and coupling in the POT family of peptide transporters | 7.5 | 102 | Citations (PDF) |
| 170 | Immature HIV-1 lattice assembly dynamics are regulated by scaffolding from nucleic acid and the plasma membrane | 7.5 | 104 | Citations (PDF) |
| 171 | The Effect of Intermolecular Interactions in the Elongation Rates of Actin Filament by Formins | 0.6 | 0 | Citations (PDF) |
| 172 | Simulation of Proton Transport in Proton Exchange Membranes with Reactive Molecular Dynamics | 2.9 | 38 | Citations (PDF) |
| 173 | Molecular modeling and assignment of IR spectra of the hydrated excess proton in isotopically dilute water | 2.8 | 21 | Citations (PDF) |
| 174 | Dynamic force matching: Construction of dynamic coarse-grained models with realistic short time dynamics and accurate long time dynamics | 2.8 | 40 | Citations (PDF) |
| 175 | Can quantum transition state theory be defined as an exact t = 0+ limit? | 2.8 | 10 | Citations (PDF) |
| 176 | On the representability problem and the physical meaning of coarse-grained models | 2.8 | 127 | Citations (PDF) |
| 177 | Multiscale Simulations Reveal Key Aspects of the Proton Transport Mechanism in the ClC-ec1 Antiporter | 2.2 | 67 | Citations (PDF) |
| 178 | Coupling Protein Dynamics with Proton Transport in Human Carbonic Anhydrase II | 2.7 | 31 | Citations (PDF) |
| 179 | A Direct Method for Incorporating Experimental Data into Multiscale Coarse-Grained Models | 5.1 | 30 | Citations (PDF) |
| 180 | Transition-Tempered Metadynamics Is a Promising Tool for Studying the Permeation of Drug-like Molecules through Membranes | 5.1 | 67 | Citations (PDF) |
| 181 | Fascin- and α-Actinin-Bundled Networks Contain Intrinsic Structural Features that Drive Protein Sorting | 3.6 | 137 | Citations (PDF) |
| 182 | How curvature-generating proteins build scaffolds on membrane nanotubes | 7.5 | 146 | Citations (PDF) |
| 183 | Acid activation mechanism of the influenza A M2 proton channel | 7.5 | 105 | Citations (PDF) |
| 184 | The Origin of Coupled Chloride and Proton Transport in a Cl
–
/H
+
Antiporter | 15.0 | 51 | Citations (PDF) |
| 185 | Coarse-grained simulation reveals key features of HIV-1 capsid self-assembly | 13.7 | 160 | Citations (PDF) |
| 186 | Multiscale simulations reveal key features of the proton-pumping mechanism in cytochrome
c
oxidase | 7.5 | 79 | Citations (PDF) |
| 187 | Multiscale simulations of protein-facilitated membrane remodeling | 2.3 | 16 | Citations (PDF) |
| 188 | The F-actin bundler α-actinin Ain1 is tailored for ring assembly and constriction during cytokinesis in fission yeast | 2.5 | 51 | Citations (PDF) |
| 189 | Role of Presolvation and Anharmonicity in Aqueous Phase Hydrated Proton Solvation and Transport | 2.7 | 82 | Citations (PDF) |
| 190 | Cations Stiffen Actin Filaments by Adhering a Key Structural Element to Adjacent Subunits | 2.7 | 45 | Citations (PDF) |
| 191 | Hydroxide Solvation and Transport in Anion Exchange Membranes | 15.0 | 321 | Citations (PDF) |
| 192 | Proton Solvation and Transport in Realistic Proton Exchange Membrane Morphologies | 3.1 | 45 | Citations (PDF) |
| 193 | Computationally Efficient Multiscale Reactive Molecular Dynamics to Describe Amino Acid Deprotonation in Proteins | 5.1 | 55 | Citations (PDF) |
| 194 | A reductionist perspective on quantum statistical mechanics: Coarse-graining of path integrals | 2.8 | 14 | Citations (PDF) |
| 195 | The multiscale coarse-graining method. XI. Accurate interactions based on the centers of charge of coarse-grained sites | 2.8 | 35 | Citations (PDF) |
| 196 | Membrane tension controls the assembly of curvature-generating proteins | 13.7 | 166 | Citations (PDF) |
| 197 | Mesoscale Study of Proton Transport in Proton Exchange Membranes: Role of Morphology | 3.1 | 32 | Citations (PDF) |
| 198 | Ion Transport through Ultrathin Electrolyte under Applied Voltages | 2.7 | 13 | Citations (PDF) |
| 199 | Hydrated Excess Protons Can Create Their Own Water Wires | 2.7 | 99 | Citations (PDF) |
| 200 | Electrostatic Interactions between the Bni1p Formin FH2 Domain and Actin Influence Actin Filament Nucleation | 3.8 | 34 | Citations (PDF) |
| 201 | An analysis of hydrated proton diffusion in ab initio molecular dynamics | 2.8 | 73 | Citations (PDF) |
| 202 | Hydrated Proton Structure and Diffusion at Platinum Surfaces | 3.1 | 16 | Citations (PDF) |
| 203 | Predicting the Sensitivity of Multiscale Coarse-Grained Models to their Underlying Fine-Grained Model Parameters | 5.1 | 13 | Citations (PDF) |
| 204 | Designing Free Energy Surfaces That Match Experimental Data with Metadynamics | 5.1 | 60 | Citations (PDF) |
| 205 | Propensity of Hydrated Excess Protons and Hydroxide Anions for the Air–Water Interface | 15.0 | 141 | Citations (PDF) |
| 206 | When Physics Takes Over: BAR Proteins and Membrane Curvature | 12.0 | 306 | Citations (PDF) |
| 207 | Exploring Valleys without Climbing Every Peak: More Efficient and Forgiving Metabasin Metadynamics via Robust On-the-Fly Bias Domain Restriction | 5.1 | 39 | Citations (PDF) |
| 208 | Dynamic force matching: A method for constructing dynamical coarse-grained models with realistic time dependence | 2.8 | 101 | Citations (PDF) |
| 209 | Ion mixing, hydration, and transport in aqueous ionic systems | 2.8 | 14 | Citations (PDF) |
| 210 | Exploring the behaviour of the hydrated excess proton at hydrophobic interfaces | 3.0 | 40 | Citations (PDF) |
| 211 | Electron transfer activation of a second water channel for proton transport in [FeFe]-hydrogenase | 2.8 | 21 | Citations (PDF) |
| 212 | Solvent-Free, Highly Coarse-Grained Models for Charged Lipid Systems | 5.1 | 23 | Citations (PDF) |
| 213 | Can the ring polymer molecular dynamics method be interpreted as real time quantum dynamics? | 2.8 | 31 | Citations (PDF) |
| 214 | The Theory of Ultra-Coarse-Graining. 2. Numerical Implementation | 5.1 | 73 | Citations (PDF) |
| 215 | Highly Scalable and Memory Efficient Ultra-Coarse-Grained Molecular Dynamics Simulations | 5.1 | 28 | Citations (PDF) |
| 216 | Persistent Subdiffusive Proton Transport in Perfluorosulfonic Acid Membranes | 4.2 | 39 | Citations (PDF) |
| 217 | Well-Tempered Metadynamics Converges Asymptotically | 8.2 | 314 | Citations (PDF) |
| 218 | Proton Transport under External Applied Voltage | 2.7 | 22 | Citations (PDF) |
| 219 | Interactions of Protein Kinase C-α C1A and C1B Domains with Membranes: A Combined Computational and Experimental Study | 15.0 | 33 | Citations (PDF) |
| 220 | Benchmark Study of the SCC-DFTB Approach for a Biomolecular Proton Channel | 5.1 | 33 | Citations (PDF) |
| 221 | Chloride Enhances Fluoride Mobility in Anion Exchange Membrane/Polycationic Systems | 3.1 | 29 | Citations (PDF) |
| 222 | Insights into the Transport of Aqueous Quaternary Ammonium Cations: A Combined Experimental and Computational Study | 2.7 | 25 | Citations (PDF) |
| 223 | Unraveling the Mystery of ATP Hydrolysis in Actin Filaments | 15.0 | 95 | Citations (PDF) |
| 224 | Transition-Tempered Metadynamics: Robust, Convergent Metadynamics via On-the-Fly Transition Barrier Estimation | 5.1 | 90 | Citations (PDF) |
| 225 | Nucleotide Regulation of the Structure and Dynamics of G-Actin | 2.2 | 27 | Citations (PDF) |
| 226 | Path Integral Coarse-Graining Replica Exchange Method for Enhanced Sampling | 5.1 | 12 | Citations (PDF) |
| 227 | Efficient and Minimal Method to Bias Molecular Simulations with Experimental Data | 5.1 | 111 | Citations (PDF) |
| 228 | Single-Molecule Studies Reveal a Hidden Key Step in the Activation Mechanism of Membrane-Bound Protein Kinase C-α | 2.4 | 44 | Citations (PDF) |
| 229 | Proton Transport Mechanism of Perfluorosulfonic Acid Membranes | 3.1 | 104 | Citations (PDF) |
| 230 | Multiscale simulation reveals a multifaceted mechanism of proton permeation through the influenza A M2 proton channel | 7.5 | 92 | Citations (PDF) |
| 231 | An Electrochemically and Thermally Switchable Donor–Acceptor [c2]Daisy Chain Rotaxane | 1.4 | 22 | Citations (PDF) |
| 232 | Nucleotide-Dependent Lateral and Longitudinal Interactions in Microtubules | 4.1 | 38 | Citations (PDF) |
| 233 | Molecular Mechanism of Membrane Binding of the GRP1 PH Domain | 4.1 | 65 | Citations (PDF) |
| 234 | Understanding the Role of Amphipathic Helices in N-BAR Domain Driven Membrane Remodeling | 2.2 | 85 | Citations (PDF) |
| 235 | Effects of ATP and Actin-Filament Binding on the Dynamics of the Myosin II S1 Domain | 2.2 | 15 | Citations (PDF) |
| 236 | On the Origin of Proton Mobility Suppression in Aqueous Solutions of Amphiphiles | 2.7 | 14 | Citations (PDF) |
| 237 | Molecular Dynamics Simulations of Proton Transport in 3M and Nafion Perfluorosulfonic Acid Membranes | 3.1 | 117 | Citations (PDF) |
| 238 | A solid–solid phase transition in carbon dioxide at high pressures and intermediate temperatures | 13.7 | 69 | Citations (PDF) |
| 239 | Linear aggregation of proteins on the membrane as a prelude to membrane remodeling | 7.5 | 164 | Citations (PDF) |
| 240 | Protein-Mediated Transformation of Lipid Vesicles into Tubular Networks | 2.2 | 84 | Citations (PDF) |
| 241 | Discovering crystals using shape matching and machine learning | 2.6 | 49 | Citations (PDF) |
| 242 | Hybrid Approach for Highly Coarse-Grained Lipid Bilayer Models | 5.1 | 68 | Citations (PDF) |
| 243 | Coarse-graining of proteins based on elastic network models | 2.2 | 28 | Citations (PDF) |
| 244 | Autoinhibition of Endophilin in Solution via Interdomain Interactions | 2.2 | 27 | Citations (PDF) |
| 245 | Molecular Origins of Cofilin-Linked Changes in Actin Filament Mechanics | 4.1 | 48 | Citations (PDF) |
| 246 | Coarse-Graining Methods for Computational Biology | 12.3 | 557 | Citations (PDF) |
| 247 | New and Notable: Key New Insights into Membrane Targeting by Proteins | 2.2 | 3 | Citations (PDF) |
| 248 | Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring | 3.1 | 170 | Citations (PDF) |
| 249 | The Theory of Ultra-Coarse-Graining. 1. General Principles | 5.1 | 171 | Citations (PDF) |
| 250 | Solvent Free Ionic Solution Models from Multiscale Coarse-Graining | 5.1 | 23 | Citations (PDF) |
| 251 | Ligand-Dependent Activation and Deactivation of the Human Adenosine A2AReceptor | 15.0 | 112 | Citations (PDF) |
| 252 | Diffusion mechanisms in smectic ionic liquid crystals: insights from coarse-grained MD simulations | 2.6 | 37 | Citations (PDF) |
| 253 | Unraveling the Role of the Protein Environment for [FeFe]-Hydrogenase: A New Application of Coarse-Graining | 2.7 | 41 | Citations (PDF) |
| 254 | Application of the SCC-DFTB Method to Hydroxide Water Clusters and Aqueous Hydroxide Solutions | 2.7 | 62 | Citations (PDF) |
| 255 | The Role of Amino Acid Sequence in the Self-Association of Therapeutic Monoclonal Antibodies: Insights from Coarse-Grained Modeling | 2.7 | 86 | Citations (PDF) |
| 256 | Multi-state Approach to Chemical Reactivity in Fragment Based Quantum Chemistry Calculations | 5.1 | 19 | Citations (PDF) |
| 257 | Minimizing memory as an objective for coarse-graining | 2.8 | 19 | Citations (PDF) |
| 258 | Molecular Dynamics Simulations of Hydroxide Solvation and Transport in Anionic Exchange Membranes | 0.4 | 5 | Citations (PDF) |
| 259 | Fitting coarse-grained distribution functions through an iterative force-matching method | 2.8 | 88 | Citations (PDF) |
| 260 | Multiscale reactive molecular dynamics | 2.8 | 79 | Citations (PDF) |
| 261 | The multiscale coarse-graining method. X. Improved algorithms for constructing coarse-grained potentials for molecular systems | 2.8 | 50 | Citations (PDF) |
| 262 | A Computationally Efficient Treatment of Polarizable Electrochemical Cells Held at a Constant Potential | 3.1 | 65 | Citations (PDF) |
| 263 | Effects of Polymer Morphology on Proton Solvation and Transport in Proton-Exchange Membranes | 3.1 | 50 | Citations (PDF) |
| 264 | Insights into the Mechanism of Proton Transport in Cytochrome c Oxidase | 15.0 | 72 | Citations (PDF) |
| 265 | Coarse-Grained Modeling of the Self-Association of Therapeutic Monoclonal Antibodies | 2.7 | 111 | Citations (PDF) |
| 266 | Computationally Efficient Multiconfigurational Reactive Molecular Dynamics | 5.1 | 67 | Citations (PDF) |
| 267 | Key Structural Features of the Actin Filament Arp2/3 Complex Branch Junction Revealed by Molecular Simulation | 4.1 | 30 | Citations (PDF) |
| 268 | Structural Basis of Membrane Bending by the N-BAR Protein Endophilin | 33.6 | 242 | Citations (PDF) |
| 269 | Proton Transport Pathways in [NiFe]-Hydrogenase | 2.7 | 47 | Citations (PDF) |
| 270 | Coarse-graining away electronic structure: a rigorous route to accurate condensed phase interaction potentials | 2.2 | 12 | Citations (PDF) |
| 271 | Molecular and Thermodynamic Insights into the Conformational Transitions of Hsp90 | 2.2 | 15 | Citations (PDF) |
| 272 | Coarse-Graining Provides Insights on the Essential Nature of Heterogeneity in Actin Filaments | 2.2 | 38 | Citations (PDF) |
| 273 | Early Stages of the HIV-1 Capsid Protein Lattice Formation | 2.2 | 70 | Citations (PDF) |
| 274 | Membrane Binding and Self-Association of the Epsin N-Terminal Homology Domain | 4.1 | 57 | Citations (PDF) |
| 275 | Proton Conduction in Exchange Membranes across Multiple Length Scales | 17.0 | 52 | Citations (PDF) |
| 276 | Optimal Number of Coarse-Grained Sites in Different Components of Large Biomolecular Complexes | 2.7 | 57 | Citations (PDF) |
| 277 | Mesoscale Simulation of Proton Transport in Proton Exchange Membranes | 3.1 | 56 | Citations (PDF) |
| 278 | The Curious Case of the Hydrated Proton | 17.0 | 329 | Citations (PDF) |
| 279 | Nanostructural Organization in Acetonitrile/Ionic Liquid Mixtures: Molecular Dynamics Simulations and Optical Kerr Effect Spectroscopy | 1.9 | 84 | Citations (PDF) |
| 280 | Expanding the view of proton pumping in cytochrome c oxidase through computer simulation | 0.9 | 18 | Citations (PDF) |
| 281 | Coarse-graining of multiprotein assemblies | 6.4 | 94 | Citations (PDF) |
| 282 | Comparison between Actin Filament Models: Coarse-Graining Reveals Essential Differences | 3.8 | 50 | Citations (PDF) |
| 283 | Systematic Coarse Graining of Biomolecular and Soft-Matter Systems | 4.1 | 34 | Citations (PDF) |
| 284 | Reconstructing protein remodeled membranes in molecular detail from mesoscopic models | 2.7 | 26 | Citations (PDF) |
| 285 | Chemical Rescue of Enzymes: Proton Transfer in Mutants of Human Carbonic Anhydrase II | 15.0 | 60 | Citations (PDF) |
| 286 | Infrared Spectrum of the Hydrated Proton in Water | 4.2 | 78 | Citations (PDF) |
| 287 | Exploration of Transferability in Multiscale Coarse-Grained Peptide Models | 2.7 | 23 | Citations (PDF) |
| 288 | Mechanism of Membrane Curvature Sensing by Amphipathic Helix Containing Proteins | 2.2 | 233 | Citations (PDF) |
| 289 | The Coupled Proton Transport in the ClC-ec1 Cl−/H+ Antiporter | 2.2 | 23 | Citations (PDF) |
| 290 | Combined Metadynamics and Umbrella Sampling Method for the Calculation of Ion Permeation Free Energy Profiles | 5.1 | 71 | Citations (PDF) |
| 291 | Key Intermolecular Interactions in the E. coli 70S Ribosome Revealed by Coarse-Grained Analysis | 15.0 | 43 | Citations (PDF) |
| 292 | Nanostructural organization in carbon disulfide/ionic liquid mixtures: Molecular dynamics simulations and optical Kerr effect spectroscopy | 2.8 | 54 | Citations (PDF) |
| 293 | Proton Solvation and Transport in Hydrated Nafion | 2.7 | 141 | Citations (PDF) |
| 294 | Enhancement of Proton Conductance by Mutations of the Selectivity Filter of Aquaporin-1 | 4.1 | 65 | Citations (PDF) |
| 295 | Water Molecules in the Nucleotide Binding Cleft of Actin: Effects on Subunit Conformation and Implications for ATP Hydrolysis | 4.1 | 44 | Citations (PDF) |
| 296 | Multiscale Simulation of Proton Exchange Membranes | 0.0 | 0 | Citations (PDF) |
| 297 | Intrinsic Bending of Microtubule Protofilaments | 3.8 | 70 | Citations (PDF) |
| 298 | The multiscale coarse-graining method. VII. Free energy decomposition of coarse-grained effective potentials | 2.8 | 76 | Citations (PDF) |
| 299 | Molecular dynamics simulations of imidazolium-based ionic liquid/water mixtures: Alkyl side chain length and anion effects | 2.5 | 194 | Citations (PDF) |
| 300 | Proton transport in carbonic anhydrase: Insights from molecular simulation | 2.0 | 34 | Citations (PDF) |
| 301 | Actin filament remodeling by actin depolymerization factor/cofilin | 7.5 | 113 | Citations (PDF) |
| 302 | The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials | 2.8 | 130 | Citations (PDF) |
| 303 | A quantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid water | 2.8 | 66 | Citations (PDF) |
| 304 | Multiscale Coarse-Graining of the Protein Energy Landscape | 3.1 | 137 | Citations (PDF) |
| 305 | Probing Selected Morphological Models of Hydrated Nafion Using Large-Scale Molecular Dynamics Simulations | 2.7 | 135 | Citations (PDF) |
| 306 | Coarse-Grained Representations of Large Biomolecular Complexes from Low-Resolution Structural Data | 5.1 | 47 | Citations (PDF) |
| 307 | Role of Protein Interactions in Defining HIV-1 Viral Capsid Shape and Stability: A Coarse-Grained Analysis | 2.2 | 81 | Citations (PDF) |
| 308 | Water under the BAR | 2.2 | 27 | Citations (PDF) |
| 309 | Multiscale Computer Simulation of the Immature HIV-1 Virion | 2.2 | 79 | Citations (PDF) |
| 310 | The Self-Consistent Charge Density Functional Tight Binding Method Applied to Liquid Water and the Hydrated Excess Proton: Benchmark Simulations | 2.7 | 68 | Citations (PDF) |
| 311 | Mechanism of Fast Proton Transport along One-Dimensional Water Chains Confined in Carbon Nanotubes | 15.0 | 166 | Citations (PDF) |
| 312 | Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton | 5.1 | 41 | Citations (PDF) |
| 313 | Efficient Multistate Reactive Molecular Dynamics Approach Based on Short-Range Effective Potentials | 5.1 | 8 | Citations (PDF) |
| 314 | Intricate Role of Water in Proton Transport through Cytochrome c Oxidase | 15.0 | 55 | Citations (PDF) |
| 315 | Properties of Hydrated Excess Protons near Phospholipid Bilayers | 2.7 | 66 | Citations (PDF) |
| 316 | Conformational Switching between Protein Substates Studied with 2D IR Vibrational Echo Spectroscopy and Molecular Dynamics Simulations | 2.7 | 33 | Citations (PDF) |
| 317 | Molecular Dynamics Simulations of Polyglutamine Aggregation Using Solvent-Free Multiscale Coarse-Grained Models | 2.7 | 56 | Citations (PDF) |
| 318 | Structure and Dynamics of the Actin Filament | 4.1 | 90 | Citations (PDF) |
| 319 | Membrane Docking Geometry and Target Lipid Stoichiometry of Membrane-Bound PKCα C2 Domain: A Combined Molecular Dynamics and Experimental Study | 4.1 | 57 | Citations (PDF) |
| 320 | Multiscale simulation of protein mediated membrane remodeling | 5.3 | 44 | Citations (PDF) |
| 321 | Efficient, Regularized, and Scalable Algorithms for Multiscale Coarse-Graining | 5.1 | 120 | Citations (PDF) |
| 322 | Kinetics of Proton Migration in Liquid Water | 2.7 | 80 | Citations (PDF) |
| 323 | Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology | 5.1 | 45 | Citations (PDF) |
| 324 | Structure and Dynamics of Concentrated Hydrochloric Acid Solutions | 2.7 | 42 | Citations (PDF) |
| 325 | Nucleotide-dependent conformational states of actin | 7.5 | 109 | Citations (PDF) |
| 326 | A Computer Simulation Model for Proton Transport in Liquid Imidazole | 2.5 | 58 | Citations (PDF) |
| 327 | The multiscale coarse-graining method. IV. Transferring coarse-grained potentials between temperatures | 2.8 | 116 | Citations (PDF) |
| 328 | Systematic multiscale simulation of membrane protein systems | 6.4 | 94 | Citations (PDF) |
| 329 | A Role for a Specific Cholesterol Interaction in Stabilizing the Apo Configuration of the Human A 2A Adenosine Receptor | 3.8 | 123 | Citations (PDF) |
| 330 | Infrared Spectroscopy and Hydrogen-Bond Dynamics of Liquid Water from Centroid Molecular Dynamics with an Ab Initio-Based Force Field | 2.7 | 132 | Citations (PDF) |
| 331 | Effect of Active-site Mutation at Asn67 on the Proton Transfer Mechanism of Human Carbonic Anhydrase II | 2.4 | 13 | Citations (PDF) |
| 332 | Aqueous Solutions and Their Interfaces | 2.7 | 6 | Citations (PDF) |
| 333 | Solvent-Free Lipid Bilayer Model Using Multiscale Coarse-Graining | 2.7 | 92 | Citations (PDF) |
| 334 | Mixed Resolution Modeling of Interactions in Condensed-Phase Systems | 5.1 | 23 | Citations (PDF) |
| 335 | Systematic Coarse-graining of a Multicomponent Lipid Bilayer | 2.7 | 109 | Citations (PDF) |
| 336 | Hybrid Coarse-Graining Approach for Lipid Bilayers at Large Length and Time Scales | 2.7 | 60 | Citations (PDF) |
| 337 | Elucidation of the Proton Transport Mechanism in Human Carbonic Anhydrase II | 15.0 | 94 | Citations (PDF) |
| 338 | Proton Transport Pathway in the ClC Cl−/H+ Antiporter | 2.2 | 55 | Citations (PDF) |
| 339 | New Insights into BAR Domain-Induced Membrane Remodeling | 2.2 | 82 | Citations (PDF) |
| 340 | Defining Coarse-Grained Representations of Large Biomolecules and Biomolecular Complexes from Elastic Network Models | 2.2 | 88 | Citations (PDF) |
| 341 | Membrane Binding by the Endophilin N-BAR Domain | 2.2 | 56 | Citations (PDF) |
| 342 | Hydrated Excess Proton at Water−Hydrophobic Interfaces | 2.7 | 115 | Citations (PDF) |
| 343 | Transferable Coarse-Grained Models for Ionic Liquids | 5.1 | 79 | Citations (PDF) |
| 344 | Unusual Hydrophobic Interactions in Acidic Aqueous Solutions | 2.7 | 20 | Citations (PDF) |
| 345 | Distributed Gaussian Valence Bond Surface Derived from Ab Initio Calculations | 5.1 | 36 | Citations (PDF) |
| 346 | Effective force coarse-graining | 2.7 | 138 | Citations (PDF) |
| 347 | Hierarchical coarse-graining strategy for protein-membrane systems to access mesoscopic scales | 3.0 | 63 | Citations (PDF) |
| 348 | Redox-coupled proton pumping in cytochrome c oxidase: Further insights from computer simulation | 0.9 | 35 | Citations (PDF) |
| 349 | Chapter 7 Multiscale Simulation of Membranes and Membrane Proteins: Connecting Molecular Interactions to Mesoscopic Behavior | 3.0 | 15 | Citations (PDF) |
| 350 | Gating of the Mechanosensitive Channel Protein MscL: The Interplay of Membrane and Protein | 2.2 | 69 | Citations (PDF) |
| 351 | Factors Influencing Local Membrane Curvature Induction by N-BAR Domains as Revealed by Molecular Dynamics Simulations | 2.2 | 114 | Citations (PDF) |
| 352 | Intrinsic Bending and Structural Rearrangement of Tubulin Dimer: Molecular Dynamics Simulations and Coarse-Grained Analysis | 2.2 | 73 | Citations (PDF) |
| 353 | A Systematic Methodology for Defining Coarse-Grained Sites in Large Biomolecules | 2.2 | 173 | Citations (PDF) |
| 354 | Systematic Multiscale Parameterization of Heterogeneous Elastic Network Models of Proteins | 2.2 | 183 | Citations (PDF) |
| 355 | Molecular Dynamics Simulation and Coarse-Grained Analysis of the Arp2/3 Complex | 2.2 | 20 | Citations (PDF) |
| 356 | Quantum Effects Strongly Influence the Surface Premelting of Ice | 3.1 | 44 | Citations (PDF) |
| 357 | Peptide Folding Using Multiscale Coarse-Grained Models | 2.7 | 88 | Citations (PDF) |
| 358 | Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in Liquid Water | 2.7 | 321 | Citations (PDF) |
| 359 | The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models | 2.8 | 752 | Citations (PDF) |
| 360 | The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models | 2.8 | 364 | Citations (PDF) |
| 361 | An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport | 2.7 | 243 | Citations (PDF) |
| 362 | Coarse-graining in Interaction Space: An Analytical Approximation for the Effective Short-ranged Electrostatics | 2.7 | 19 | Citations (PDF) |
| 363 | Accelerated Superposition State Molecular Dynamics for Condensed Phase Systems | 5.1 | 6 | Citations (PDF) |
| 364 | A Multiscale Coarse-Graining Study of the Liquid/Vacuum Interface of Room-Temperature Ionic Liquids with Alkyl Substituents of Different Lengths | 3.1 | 111 | Citations (PDF) |
| 365 | Unusual “Amphiphilic” Association of Hydrated Protons in Strong Acid Solution | 15.0 | 39 | Citations (PDF) |
| 366 | Molecular Dynamics Simulation of the Energetic Room-Temperature Ionic Liquid, 1-Hydroxyethyl-4-amino-1,2,4-triazolium Nitrate (HEATN) | 2.7 | 83 | Citations (PDF) |
| 367 | Orientational Dynamics of Water in the Nafion Polymer Electrolyte Membrane and Its Relationship to Proton Transport | 2.7 | 53 | Citations (PDF) |
| 368 | Origins of Enhanced Proton Transport in the Y7F Mutant of Human Carbonic Anhydrase II | 15.0 | 40 | Citations (PDF) |
| 369 | Coarse-Graining in Interaction Space: A Systematic Approach for Replacing Long-Range Electrostatics with Short-Range Potentials | 2.7 | 64 | Citations (PDF) |
| 370 | Unique elastic properties of the spectrin tetramer as revealed by multiscale coarse-grained modeling | 7.5 | 25 | Citations (PDF) |
| 371 | Reconstructing atomistic detail for coarse-grained models with resolution exchange | 2.8 | 38 | Citations (PDF) |
| 372 | Nonlinear quantum time correlation functions from centroid molecular dynamics and the maximum entropy method | 2.8 | 16 | Citations (PDF) |
| 373 | A Bayesian statistics approach to multiscale coarse graining | 2.8 | 47 | Citations (PDF) |
| 374 | Extending the fluctuation theorem to describe reaction coordinates | 2.8 | 28 | Citations (PDF) |
| 375 | Transient violations of the second law of thermodynamics in protein unfolding examined using synthetic atomic force microscopy and the fluctuation theorem | 2.8 | 6 | Citations (PDF) |
| 376 | Smart resolution replica exchange: An efficient algorithm for exploring complex energy landscapes | 2.8 | 88 | Citations (PDF) |
| 377 | Multiscale simulation of transmembrane proteins | 2.3 | 44 | Citations (PDF) |
| 378 | Atomistic and Coarse-grained Analysis of Double Spectrin Repeat Units: The Molecular Origins of Flexibility | 4.1 | 18 | Citations (PDF) |
| 379 | Understanding Ionic Liquids through Atomistic and Coarse-Grained Molecular Dynamics Simulations | 17.0 | 323 | Citations (PDF) |
| 380 | Multiscale Coarse-Graining and Structural Correlations: Connections to Liquid-State Theory | 2.7 | 211 | Citations (PDF) |
| 381 | Quantum effects in liquid water from an ab initio-based polarizable force field | 2.8 | 158 | Citations (PDF) |
| 382 | Effect of Membrane Environment on Proton Permeation through Gramicidin A Channels | 2.7 | 21 | Citations (PDF) |
| 383 | Storage of an Excess Proton in the Hydrogen-Bonded Network of the D-Pathway of Cytochrome c Oxidase: Identification of a Protonated Water Cluster | 15.0 | 69 | Citations (PDF) |
| 384 | Preferred Orientations of His64 in Human Carbonic Anhydrase II† | 2.4 | 65 | Citations (PDF) |
| 385 | Multiscale Coarse-Graining of Monosaccharides | 2.7 | 91 | Citations (PDF) |
| 386 | Charge Delocalization in Proton Channels, I: The Aquaporin Channels and Proton Blockage | 2.2 | 117 | Citations (PDF) |
| 387 | Charge Delocalization in Proton Channels, II: The Synthetic LS2 Channel and Proton Selectivity | 2.2 | 63 | Citations (PDF) |
| 388 | Coarse-Grained Peptide Modeling Using a Systematic Multiscale Approach | 2.2 | 184 | Citations (PDF) |
| 389 | Membrane Remodeling from N-BAR Domain Interactions: Insights from Multi-Scale Simulation | 2.2 | 98 | Citations (PDF) |
| 390 | Proton Transport Behavior through the Influenza A M2 Channel: Insights from Molecular Simulation | 2.2 | 109 | Citations (PDF) |
| 391 | Coarse-Grained Free Energy Functions for Studying Protein Conformational Changes: A Double-Well Network Model | 2.2 | 128 | Citations (PDF) |
| 392 | Are many-body electronic polarization effects important in liquid water? | 2.8 | 49 | Citations (PDF) |
| 393 | Molecular Dynamics Simulation of Nanostructural Organization in Ionic Liquid/Water Mixtures† | 2.7 | 456 | Citations (PDF) |
| 394 | Atomic Crystal and Molecular Dynamics Simulation Structures of Human Carbonic Anhydrase II: Insights into the Proton Transfer Mechanism†,‡ | 2.4 | 167 | Citations (PDF) |
| 395 | Multiscale modeling of biomolecular systems: in serial and in parallel | 6.4 | 418 | Citations (PDF) |
| 396 | Multiscale Coarse-Graining of Ionic Liquids† | 2.7 | 180 | Citations (PDF) |
| 397 | Structure of the Liquid−Vacuum Interface of Room-Temperature Ionic Liquids: A Molecular Dynamics Study | 2.7 | 202 | Citations (PDF) |
| 398 | A comparative study of imaginary time path integral based methods for quantum dynamics | 2.8 | 147 | Citations (PDF) |
| 399 | Computer Simulation of Proton Solvation and Transport in Aqueous and Biomolecular Systems | 17.0 | 413 | Citations (PDF) |
| 400 | Extending a Spectrin Repeat Unit. I: Linear Force-Extension Response | 2.2 | 20 | Citations (PDF) |
| 401 | Extending a Spectrin Repeat Unit. II: Rupture Behavior | 2.2 | 19 | Citations (PDF) |
| 402 | Coarse-Grained Modeling of the Actin Filament Derived from Atomistic-Scale Simulations | 2.2 | 186 | Citations (PDF) |
| 403 | Origins of Proton Transport Behavior from Selectivity Domain Mutations of the Aquaporin-1 Channel | 2.2 | 74 | Citations (PDF) |
| 404 | Examining the Influence of Linkers and Tertiary Structure in the Forced Unfolding of Multiple-Repeat Spectrin Molecules | 2.2 | 33 | Citations (PDF) |
| 405 | Mesoscopic Modeling of Bacterial Flagellar Microhydrodynamics | 2.2 | 19 | Citations (PDF) |
| 406 | Flexible simple point-charge water model with improved liquid-state properties | 2.8 | 1,143 | Citations (PDF) |
| 407 | Mixed Atomistic and Coarse-Grained Molecular Dynamics: Simulation of a Membrane-Bound Ion Channel | 2.7 | 239 | Citations (PDF) |
| 408 | Modeling real dynamics in the coarse-grained representation of condensed phase systems | 2.8 | 196 | Citations (PDF) |
| 409 | Tail Aggregation and Domain Diffusion in Ionic Liquids | 2.7 | 409 | Citations (PDF) |
| 410 | Free energy profiles for H+ conduction in the D-pathway of Cytochrome c Oxidase: A study of the wild type and N98D mutant enzymes | 0.9 | 34 | Citations (PDF) |
| 411 | Characterization of the Solvation and Transport of the Hydrated Proton in the Perfluorosulfonic Acid Membrane Nafion | 2.7 | 189 | Citations (PDF) |
| 412 | A Multistate Empirical Valence Bond Description of Protonatable Amino Acids† | 2.5 | 67 | Citations (PDF) |
| 413 | Evaluation of Nonlinear Quantum Time Correlation Functions within the Centroid Dynamics Formulation† | 2.7 | 12 | Citations (PDF) |
| 414 | Multiscale Coarse-Graining of Mixed Phospholipid/Cholesterol Bilayers | 5.1 | 148 | Citations (PDF) |
| 415 | Amphiphilic Character of the Hydrated Proton in Methanol−Water Solutions | 2.7 | 28 | Citations (PDF) |
| 416 | Mechanisms of Passive Ion Permeation through Lipid Bilayers: Insights from Simulations | 2.7 | 81 | Citations (PDF) |
| 417 | A second generation mesoscopic lipid bilayer model: Connections to field-theory descriptions of membranes and nonlocal hydrodynamics | 2.8 | 44 | Citations (PDF) |
| 418 | The properties of ion-water clusters. II. Solvation structures of Na+, Cl−, and H+ clusters as a function of temperature | 2.8 | 76 | Citations (PDF) |
| 419 | An accurate and simple quantum model for liquid water | 2.8 | 218 | Citations (PDF) |
| 420 | Direct observation of Bin/amphiphysin/Rvs (BAR) domain-induced membrane curvature by means of molecular dynamics simulations | 7.5 | 236 | Citations (PDF) |
| 421 | On the amphiphilic behavior of the hydrated proton: an ab initio molecular dynamics study | 1.6 | 102 | Citations (PDF) |
| 422 | Unique Spatial Heterogeneity in Ionic Liquids | 15.0 | 978 | Citations (PDF) |
| 423 | The relative roles of acetylene and aromatic precursors during soot particle inception | 4.3 | 32 | Citations (PDF) |
| 424 | Computer simulation of explicit proton translocation in cytochrome c oxidase: The D-pathway | 7.5 | 83 | Citations (PDF) |
| 425 | Fast centroid molecular dynamics: A force-matching approach for the predetermination of the effective centroid forces | 2.8 | 63 | Citations (PDF) |
| 426 | A coarse-grained model for double-helix molecules in solution: Spontaneous helix formation and equilibrium properties | 2.8 | 66 | Citations (PDF) |
| 427 | Allostery of actin filaments: Molecular dynamics simulations and coarse-grained analysis | 7.5 | 183 | Citations (PDF) |
| 428 | A Multiscale Coarse-Graining Method for Biomolecular Systems | 2.7 | 1,148 | Citations (PDF) |
| 429 | Structure of Hydrated Na−Nafion Polymer Membranes | 2.7 | 67 | Citations (PDF) |
| 430 | Superposition State Molecular Dynamics | 5.1 | 10 | Citations (PDF) |
| 431 | Multiscale coarse graining of liquid-state systems | 2.8 | 585 | Citations (PDF) |
| 432 | Probing the Molecular-Scale Lipid Bilayer Response to Shear Flow Using Nonequilibrium Molecular Dynamics | 2.7 | 22 | Citations (PDF) |
| 433 | Effective Force Field for Liquid Hydrogen Fluoride from Ab Initio Molecular Dynamics Simulation Using the Force-Matching Method† | 2.7 | 74 | Citations (PDF) |
| 434 | An Efficient and Accurate Implementation of Centroid Molecular Dynamics Using a Gaussian Approximation† | 2.5 | 4 | Citations (PDF) |
| 435 | The Dynamic Stress Responses to Area Change in Planar Lipid Bilayer Membranes | 2.2 | 13 | Citations (PDF) |
| 436 | Protons May Leak through Pure Lipid Bilayers via a Concerted Mechanism | 2.2 | 66 | Citations (PDF) |
| 437 | Coupling Field Theory with Continuum Mechanics: A Simulation of Domain Formation in Giant Unilamellar Vesicles | 2.2 | 76 | Citations (PDF) |
| 438 | Multi-Scale Modeling of Phase Separation in Mixed Lipid Bilayers | 2.2 | 50 | Citations (PDF) |
| 439 | A Computational Study of the Closed and Open States of the Influenza A M2 Proton Channel | 2.2 | 45 | Citations (PDF) |
| 440 | Systematic Coarse-Graining of Nanoparticle Interactions in Molecular Dynamics Simulation | 2.7 | 113 | Citations (PDF) |
| 441 | A linear-scaling self-consistent generalization of the multistate empirical valence bond method for multiple excess protons in aqueous systems | 2.8 | 82 | Citations (PDF) |
| 442 | Excess Proton Solvation and Delocalization in a Hydrophilic Pocket of the Proton Conducting Polymer Membrane Nafion | 2.7 | 127 | Citations (PDF) |
| 443 | Ab initio molecular-dynamics simulation of aqueous proton solvation and transport revisited | 2.8 | 103 | Citations (PDF) |
| 444 | A bond-order analysis of the mechanism for hydrated proton mobility in liquid water | 2.8 | 241 | Citations (PDF) |
| 445 | Multiscale coupling of mesoscopic- and atomistic-level lipid bilayer simulations | 2.8 | 57 | Citations (PDF) |
| 446 | The properties of ion-water clusters. I. The protonated 21-water cluster | 2.8 | 169 | Citations (PDF) |
| 447 | A centroid molecular dynamics study of liquidpara-hydrogen andortho-deuterium | 2.8 | 96 | Citations (PDF) |
| 448 | A new perspective on the coarse-grained dynamics of fluids | 2.8 | 34 | Citations (PDF) |
| 449 | Molecular Dynamics Simulation of Ionic Liquids: The Effect of Electronic Polarizability | 2.7 | 407 | Citations (PDF) |
| 450 | The mechanism of proton exclusion in aquaporin channels | 2.6 | 161 | Citations (PDF) |
| 451 | KINETIC MONTE CARLO–MOLECULAR DYNAMICS APPROACH TO MODEL SOOT INCEPTION | 2.0 | 64 | Citations (PDF) |
| 452 | The Hydrated Proton at the Water Liquid/Vapor Interface | 2.7 | 277 | Citations (PDF) |
| 453 | Combining the Semiclassical Initial Value Representation with Centroid Dynamics | 2.7 | 4 | Citations (PDF) |
| 454 | On the Structure and Dynamics of Ionic Liquids | 2.7 | 696 | Citations (PDF) |
| 455 | Coupling Field Theory with Mesoscopic Dynamical Simulations of Multicomponent Lipid Bilayers | 2.2 | 54 | Citations (PDF) |
| 456 | Mesoscopic Lateral Diffusion in Lipid Bilayers | 2.2 | 45 | Citations (PDF) |
| 457 | Hybrid Ab-Initio/Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-Centered Density Matrix Propagation (ADMP) Approach | 2.7 | 145 | Citations (PDF) |
| 458 | Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: A new method for force-matching | 2.8 | 422 | Citations (PDF) |
| 459 | Simulation of Biomolecular Systems at Multiple Length and Time Scales | 1.3 | 12 | Citations (PDF) |
| 460 | Massively parallel linear-scaling algorithm in an ab initio local-orbital total-energy method | 3.6 | 12 | Citations (PDF) |
| 461 | Atom-Centered Density Matrix Propagation (ADMP): Generalizations Using Bohmian Mechanics | 2.5 | 71 | Citations (PDF) |
| 462 | Computational studies of proton transport through the M2 channel | 2.7 | 19 | Citations (PDF) |
| 463 | A Computer Simulation Study of the Hydrated Proton in a Synthetic Proton Channel | 2.2 | 65 | Citations (PDF) |
| 464 | The Theory of Electron Transfer Reactions: What May Be Missing? | 15.0 | 166 | Citations (PDF) |
| 465 | An improved Polarflex water model | 2.8 | 41 | Citations (PDF) |
| 466 | The computer simulation of proton transport in biomolecular systems | 5.8 | 20 | Citations (PDF) |
| 467 | A second generation multistate empirical valence bond model for proton transport in aqueous systems | 2.8 | 299 | Citations (PDF) |
| 468 | The vibrational spectrum of the hydrated proton: Comparison of experiment, simulation, and normal mode analysis | 2.8 | 213 | Citations (PDF) |
| 469 | Car–Parrinello molecular dynamics simulation of liquid water: New results | 2.8 | 108 | Citations (PDF) |
| 470 | A Centroid Molecular Dynamics Approach for Nonadiabatic Dynamical Processes in Condensed Phases: the Spin-Boson Case† | 2.7 | 37 | Citations (PDF) |
| 471 | Ab initio molecular dynamics: Propagating the density matrix with gaussian orbitals. IV. Formal analysis of the deviations from born-oppenheimer dynamics | 2.0 | 80 | Citations (PDF) |
| 472 | Numerical approaches for computing nonadiabatic electron transfer rate constants | 2.8 | 11 | Citations (PDF) |
| 473 | Ab initio molecular dynamics simulation of the H/InP(100)–water interface | 2.8 | 15 | Citations (PDF) |
| 474 | Molecular Dynamics Simulation of Proton Transport through the Influenza A Virus M2 Channel | 2.2 | 111 | Citations (PDF) |
| 475 | Interfacing Molecular Dynamics and Macro-Scale Simulations for Lipid Bilayer Vesicles | 2.2 | 37 | Citations (PDF) |
| 476 | Bridging Microscopic and Mesoscopic Simulations of Lipid Bilayers | 2.2 | 108 | Citations (PDF) |
| 477 | Molecular Dynamics Simulation of Proton Transport Near the Surface of a Phospholipid Membrane | 2.2 | 98 | Citations (PDF) |
| 478 | Calculating the Bulk Modulus for a Lipid Bilayer with Nonequilibrium Molecular Dynamics Simulation | 2.2 | 52 | Citations (PDF) |
| 479 | Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics | 2.8 | 518 | Citations (PDF) |
| 480 | Path integral molecular dynamics simulation of solid para-hydrogen with an aluminum impurity | 2.7 | 8 | Citations (PDF) |
| 481 | Quantum-mechanical reaction rate constants from centroid molecular dynamics simulations | 2.8 | 96 | Citations (PDF) |
| 482 | Ab initiomolecular dynamics simulation of the Ag(111)-water interface | 2.8 | 87 | Citations (PDF) |
| 483 | Ab initiomolecular dynamics: Propagating the density matrix with Gaussian orbitals | 2.8 | 602 | Citations (PDF) |
| 484 | The Formation and Dynamics of Proton Wires in Channel Environments | 2.2 | 190 | Citations (PDF) |
| 485 | Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions | 2.8 | 437 | Citations (PDF) |
| 486 | A Multistate Empirical Valence Bond Approach to a Polarizable and Flexible Water Model† | 2.7 | 42 | Citations (PDF) |
| 487 | A Multi-State Empirical Valence Bond Model for Weak Acid Dissociation in Aqueous Solution† | 2.5 | 80 | Citations (PDF) |
| 488 | Interfacing molecular dynamics with continuum dynamics in computer simulation: Toward an application to biological membranes | 0.5 | 23 | Citations (PDF) |
| 489 | Semiclassical molecular dynamics computation of spontaneous light emission in the condensed phase: Resonance Raman spectra | 2.8 | 67 | Citations (PDF) |
| 490 | Further developments in the local-orbital density-functional-theory tight-binding method | 3.4 | 236 | Citations (PDF) |
| 491 | Applications of higher order composite factorization schemes in imaginary time path integral simulations | 2.8 | 133 | Citations (PDF) |
| 492 | Interfacing continuum and molecular dynamics: An application to lipid bilayers | 2.8 | 53 | Citations (PDF) |
| 493 | Ab initio molecular dynamics simulation of the Cu(110)–water interface | 2.8 | 88 | Citations (PDF) |
| 494 | Path integral formulation of centroid dynamics for systems obeying Bose–Einstein statistics | 2.8 | 38 | Citations (PDF) |
| 495 | The isotope substitution effect on the hydrated proton | 2.7 | 44 | Citations (PDF) |
| 496 | Centroid molecular dynamics: A quantum dynamics method suitable for the parallel computer | 1.5 | 19 | Citations (PDF) |
| 497 | A multi-state empirical valence bond model for acid–base chemistry in aqueous solution | 2.2 | 47 | Citations (PDF) |
| 498 | Title is missing! | 0.9 | 0 | Citations (PDF) |
| 499 | A Feynman path centroid dynamics approach for the computation of time correlation functions involving nonlinear operators | 2.8 | 97 | Citations (PDF) |
| 500 | A relationship between centroid dynamics and path integral quantum transition state theory | 2.8 | 57 | Citations (PDF) |
| 501 | The quantum vibrational dynamics of Cl[sup −](H[sub 2]O)[sub n] clusters | 2.8 | 33 | Citations (PDF) |
| 502 | Quantum molecular dynamics and spectral simulation of a boron impurity in solid para-hydrogen | 2.8 | 32 | Citations (PDF) |
| 503 | Self-consistent harmonic theory of solvation in glassy systems: Quantum solvation | 2.8 | 3 | Citations (PDF) |
| 504 | Electronic Structure Calculation of the Structures and Energies of the Three Pure Polymorphic Forms of Crystalline HMX | 2.7 | 52 | Citations (PDF) |
| 505 | The Mechanism of Hydrated Proton Transport in Water | 15.0 | 191 | Citations (PDF) |
| 506 | Modeling the free energy surfaces of electron transfer in condensed phases | 2.8 | 97 | Citations (PDF) |
| 507 | Self-consistent harmonic theory of solvation in glassy systems: Classical solvation | 2.8 | 5 | Citations (PDF) |
| 508 | Reorganization Parameters of Electronic Transitions in Electronically Delocalized Systems. 1. Charge Transfer Reactions | 2.5 | 43 | Citations (PDF) |
| 509 | Reorganization Parameters of Electronic Transitions in Electronically Delocalized Systems. 2. Optical Spectra | 2.5 | 23 | Citations (PDF) |
| 510 | Ab Initio Calculations of Reactive Pathways for α-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (α-HMX) | 2.5 | 84 | Citations (PDF) |
| 511 | On the Feynman path centroid density for Bose-Einstein and Fermi-Dirac statistics | 2.8 | 54 | Citations (PDF) |
| 512 | Path integral centroid variables and the formulation of their exact real time dynamics | 2.8 | 213 | Citations (PDF) |
| 513 | A perturbation theory for solvation thermodynamics: Dipolar–quadrupolar liquids | 2.8 | 62 | Citations (PDF) |
| 514 | Extension of path integral quantum transition state theory to the case of nonadiabatic activated dynamics | 2.8 | 33 | Citations (PDF) |
| 515 | The computer simulation of proton transport in water | 2.8 | 593 | Citations (PDF) |
| 516 | Feynman path centroid dynamics for Fermi–Dirac statistics | 2.8 | 46 | Citations (PDF) |
| 517 | A derivation of centroid molecular dynamics and other approximate time evolution methods for path integral centroid variables | 2.8 | 291 | Citations (PDF) |
| 518 | Ab initio centroid molecular dynamics: a fully quantum method for condensed-phase dynamics simulations | 2.7 | 88 | Citations (PDF) |
| 519 | Large-scale computer simulation of an electrochemical bond-breaking reaction | 2.7 | 29 | Citations (PDF) |
| 520 | Electrochemical Bond-Breaking Reactions: A Comparison of Large Scale Simulation Results with Analytical Theory | 2.7 | 48 | Citations (PDF) |
| 521 | A Failure of Continuum Theory: Temperature Dependence of the Solvent Reorganization Energy of Electron Transfer in Highly Polar Solvents | 2.7 | 106 | Citations (PDF) |
| 522 | Molecular Dynamics of Synthetic Leucine-Serine Ion Channels in a Phospholipid Membrane | 2.2 | 51 | Citations (PDF) |
| 523 | A Modification of Path Integral Quantum Transition State Theory for Asymmetric and Metastable Potentials | 2.5 | 17 | Citations (PDF) |
| 524 | A Theory of Electron Transfer and Steady-State Optical Spectra of Chromophores with Varying Electronic Polarizability | 2.5 | 29 | Citations (PDF) |
| 525 | Quantum Molecular Dynamics Simulations of Low-Temperature High Energy Density Matter: Solid p-H2/Li and p-H2/B | 2.5 | 16 | Citations (PDF) |
| 526 | Quantum Properties of the Excess Proton in Liquid Water | 2.0 | 44 | Citations (PDF) |
| 527 | Reactive Flux Calculations of Methyl Vinyl Ketone Reacting with Cyclopentadiene in Water | 2.5 | 16 | Citations (PDF) |
| 528 | Classical and Quantum Simulation of Electron Transfer Through a Polypeptide | 2.7 | 83 | Citations (PDF) |
| 529 | Quantum Dynamical Simulation of the Energy Relaxation Rate of the CN-Ion in Water | 2.5 | 49 | Citations (PDF) |
| 530 | A theory for adiabatic bond breaking electron transfer reactions at metal electrodes | 2.7 | 73 | Citations (PDF) |
| 531 | Quantum and classical simulations of an excess proton in water | 0.0 | 10 | Citations (PDF) |
| 532 | Quantum time correlation functions and classical coherence | 2.2 | 69 | Citations (PDF) |
| 533 | Molecular dynamics simulations of human carbonic anhydrase II: Insight into experimental results and the role of solvation | 2.6 | 62 | Citations (PDF) |
| 534 | A theory for electron transfer between an electrode and a multilevel acceptor/donor species in an electrolyte solution | 3.8 | 28 | Citations (PDF) |
| 535 | Computer simulation of electron transfer processes across the electrode|electrolyte interface: a treatment of solvent and electrode polarizability | 3.8 | 24 | Citations (PDF) |
| 536 | Isotope Effects in Electron Transfer across the Electrode−Electrolyte Interface: A Measure of Solvent Mode Quantization | 2.7 | 22 | Citations (PDF) |
| 537 | Proton Transfer in the Enzyme Carbonic Anhydrase: Anab InitioStudy | 15.0 | 150 | Citations (PDF) |
| 538 | Multistate Empirical Valence Bond Model for Proton Transport in Water | 2.7 | 422 | Citations (PDF) |
| 539 | Exact exchange in ab initio molecular dynamics: An efficient plane-wave based algorithm | 2.8 | 137 | Citations (PDF) |
| 540 | A three-dimensional potential energy surface for dissociative adsorption and associative desorption at metal electrodes | 2.8 | 40 | Citations (PDF) |
| 541 | The computer simulation of correlated electron transfer across the electrode/electrolyte interface involving multiple redox species | 2.8 | 9 | Citations (PDF) |
| 542 | The semiclassical calculation of nonadiabatic tunneling rates | 2.8 | 39 | Citations (PDF) |
| 543 | Lithium impurity recombination in solid para-hydrogen: A path integral quantum transition state theory study | 2.8 | 18 | Citations (PDF) |
| 544 | A quantum model for water: Equilibrium and dynamical properties | 2.8 | 197 | Citations (PDF) |
| 545 | A unified framework for quantum activated rate processes. II. The nonadiabatic limit | 2.8 | 81 | Citations (PDF) |
| 546 | A first-principles simulation of the semiconductor/water interface | 2.8 | 26 | Citations (PDF) |
| 547 | A theory for electron transfer across the electrode/electrolyte interface involving more than one redox ion | 2.8 | 25 | Citations (PDF) |
| 548 | Quantum effects and the excess proton in water | 2.8 | 66 | Citations (PDF) |
| 549 | Classical and Quantum Transition State Theory for the Diffusion of Helium in Silica Sodalite | 2.7 | 31 | Citations (PDF) |
| 550 | Potential Energy Surfaces for Chemical Reactions: An Analytical Representation from Coarse Grained Data with an Application to Proton Transfer in Water | 2.7 | 27 | Citations (PDF) |
| 551 | Simple reversible molecular dynamics algorithms for Nosé–Hoover chain dynamics | 2.8 | 104 | Citations (PDF) |
| 552 | Transition State Dynamics and Relaxation Processes in Solutions: A Frontier of Physical Chemistry | 3.1 | 177 | Citations (PDF) |
| 553 | Structure and dynamics of hydronium in the ion channel gramicidin A | 2.2 | 83 | Citations (PDF) |
| 554 | Semiclassical approximations to quantum dynamical time correlation functions | 2.8 | 88 | Citations (PDF) |
| 555 | The quantum dynamics of an excess proton in water | 2.8 | 350 | Citations (PDF) |
| 556 | A novel method for simulating quantum dissipative systems | 2.8 | 94 | Citations (PDF) |
| 557 | Pseudopotentials for centroid molecular dynamics: Application to self-diffusion in liquid para-hydrogen | 2.7 | 81 | Citations (PDF) |
| 558 | A theory for the quantum activated rate constant in dissipative systems | 2.7 | 7 | Citations (PDF) |
| 559 | Hyper-parallel algorithms for centroid molecular dynamics: application to liquid para-hydrogen | 2.7 | 66 | Citations (PDF) |
| 560 | Vibrational energy relaxation dynamics of SH stretching modes on stepped H/Si(111)1x1 surfaces | 2.2 | 12 | Citations (PDF) |
| 561 | Electron Transfer Across the Electrode/Electrolyte Interface: Influence of Redox Ion Mobility and Counterions | 3.1 | 49 | Citations (PDF) |
| 562 | A unified framework for quantum activated rate processes. I. General theory | 2.8 | 92 | Citations (PDF) |
| 563 | A theory for adiabatic electron transfer processes across the semiconductor/electrolyte interface | 2.8 | 43 | Citations (PDF) |
| 564 | Vibrational energy relaxation dynamics of SiH stretching modes on stepped H/Si(111) 1×1 surfaces | 2.2 | 3 | Citations (PDF) |
| 565 | Calculation of solvent free energies for heterogeneous electron transfer at the water–metal interface: Classical versus quantum behavior | 2.8 | 114 | Citations (PDF) |
| 566 | A theory for time correlation functions in liquids | 2.8 | 36 | Citations (PDF) |
| 567 | The computation of electron transfer rates: The nonadiabatic instanton solution | 2.8 | 59 | Citations (PDF) |
| 568 | Reaction‐coordinate‐dependent friction in classical activated barrier crossing dynamics: When it matters and when it doesn’t | 2.8 | 23 | Citations (PDF) |
| 569 | On the Feynman path centroid density as a phase space distribution in quantum statistical mechanics | 2.8 | 18 | Citations (PDF) |
| 570 | Modeling physical systems by effective harmonic oscillators: The optimized quadratic approximation | 2.8 | 54 | Citations (PDF) |
| 571 | Effect of solvent on semiconductor surface electronic states: A first‐principles study | 2.8 | 13 | Citations (PDF) |
| 572 | The formulation of quantum statistical mechanics based on the Feynman path centroid density. III. Phase space formalism and analysis of centroid molecular dynamics | 2.8 | 245 | Citations (PDF) |
| 573 | The formulation of quantum statistical mechanics based on the Feynman path centroid density. I. Equilibrium properties | 2.8 | 355 | Citations (PDF) |
| 574 | The formulation of quantum statistical mechanics based on the Feynman path centroid density. II. Dynamical properties | 2.8 | 538 | Citations (PDF) |
| 575 | The formulation of quantum statistical mechanics based on the Feynman path centroid density. V. Quantum instantaneous normal mode theory of liquids | 2.8 | 132 | Citations (PDF) |
| 576 | Calculation of electron spin resonance linewidths for hydrogen atom impurities in solid para‐hydrogen | 2.8 | 19 | Citations (PDF) |
| 577 | A theory for the activated barrier crossing rate constant in systems influenced by space and time dependent friction | 2.8 | 74 | Citations (PDF) |
| 578 | First‐principles molecular dynamics study of surface vibrations and vibrational mode coupling on the H/Si(111)1×1 surface | 2.8 | 19 | Citations (PDF) |
| 579 | A semiclassical reactive flux method for the calculation of condensed phase activated rate constants | 2.2 | 5 | Citations (PDF) |
| 580 | The formulation of quantum statistical mechanics based on the Feynman path centroid density. IV. Algorithms for centroid molecular dynamics | 2.8 | 345 | Citations (PDF) |
| 581 | Vibrational energy relaxation dynamics of C–H stretching modes on the hydrogen‐terminated H/C(111)1×1 surface | 2.8 | 22 | Citations (PDF) |
| 582 | A path integral study of electronic polarization and nonlinear coupling effects in condensed phase proton transfer reactions | 2.8 | 83 | Citations (PDF) |
| 583 | A theory for the thermally activated rate constant in systems with spatially dependent friction | 2.7 | 31 | Citations (PDF) |
| 584 | Feynman path integral formulation of quantum mechanical transition-state theory | 3.1 | 147 | Citations (PDF) |
| 585 | Integral equation calculation of solvent activation free energies for electron- and proton-transfer reactions | 3.1 | 7 | Citations (PDF) |
| 586 | Manifestations of spatially dependent friction in classical activated rate processes | 2.8 | 59 | Citations (PDF) |
| 587 | Nature of lithium trapping sites in the quantum solids para‐hydrogen and ortho‐deuterium | 2.8 | 46 | Citations (PDF) |
| 588 | A variational model for the thermodynamical and structural properties of impurities in low temperature solids | 2.8 | 3 | Citations (PDF) |
| 589 | A new perspective on quantum time correlation functions | 2.8 | 260 | Citations (PDF) |
| 590 | Vibrational energy relaxation of Si–H stretching modes on the H/Si(111)1×1 surface | 2.8 | 78 | Citations (PDF) |
| 591 | Path integral calculation of hydrogen diffusion rates on metal surfaces | 2.8 | 40 | Citations (PDF) |
| 592 | The dependence of the potential of mean force on the solvent friction: Consequences for condensed phase activated rate theories | 2.8 | 7 | Citations (PDF) |
| 593 | A computer simulation study of free energy curves in heterogeneous electron transfer | 3.1 | 67 | Citations (PDF) |
| 594 | A partial averaging strategy for low temperature Fourier path integral Monte Carlo calculations | 2.8 | 16 | Citations (PDF) |
| 595 | A theory for treating spatially‐dependent friction in classical activated rate processes | 2.8 | 39 | Citations (PDF) |
| 596 | Critical comparison of approximate and accurate quantum‐mechanical calculations of rate constants for a model activated reaction in solution | 2.8 | 49 | Citations (PDF) |
| 597 | Effect of nonlinear dissipation on quantum-activated rate processes in condensed phases | 2.7 | 20 | Citations (PDF) |
| 598 | A path integral Einstein model for characterizing the equilibrium states of low temperature solids | 2.8 | 19 | Citations (PDF) |
| 599 | Studies on the influence of nonlinearity in classical activated rate processes | 2.8 | 57 | Citations (PDF) |
| 600 | A computer simulation method for studying the ablation of polymer surfaces by ultraviolet laser radiation | 2.0 | 23 | Citations (PDF) |
| 601 | Nonlinear vibrational dynamics of a neon atom in fullerene (C60) | 3.1 | 40 | Citations (PDF) |
| 602 | Calculation of quantum activation free energies for proton transfer reactions in polar solvents | 2.7 | 57 | Citations (PDF) |
| 603 | A Feynman Path Integral Approach for Calculating Quantum Rate Constants in Complex Systems | 0.0 | 13 | Citations (PDF) |
| 604 | An effective barrier model for describing quantum mechanical activated rate processes in condensed phases | 2.8 | 30 | Citations (PDF) |
| 605 | Calculation of equilibrium averages with Feynman-Hibbs effective classical potentials and similar variational approximations | 2.7 | 33 | Citations (PDF) |
| 606 | On the use of Feynman–Hibbs effective potentials to calculate quantum mechanical free energies of activation | 2.8 | 16 | Citations (PDF) |
| 607 | Feynman path integral approach for studying intramolecular effects in proton-transfer reactions | 3.1 | 107 | Citations (PDF) |
| 608 | Analytic expression for the transmission coefficient in quantum mechanical transition state theory | 2.7 | 69 | Citations (PDF) |
| 609 | Infrared laser‐induced chaos and conformational disorder in a model polymer crystal: Melting vs ablation | 2.8 | 10 | Citations (PDF) |
| 610 | Vibrational energy redistribution across a heavy atom | 2.2 | 31 | Citations (PDF) |
| 611 | Time correlation function and path integral analysis of quantum rate constants | 3.1 | 131 | Citations (PDF) |
| 612 | Rigorous formulation of quantum transition state theory and its dynamical corrections | 2.8 | 536 | Citations (PDF) |
| 613 | An effective Golden Rule decay rate expression for quasidissipative IVR processes | 2.8 | 20 | Citations (PDF) |
| 614 | Quasidissipative intramolecular dynamics: An adiabatically reduced coupled equations approach | 2.8 | 11 | Citations (PDF) |
| 615 | On the relationship of classical resonances to the quantum mechanics of coupled oscillator systems | 3.1 | 11 | Citations (PDF) |
| 616 | Approximate coupled equations for multiphoton processes induced by one or more lasers | 2.7 | 11 | Citations (PDF) |
| 617 | Quantum and classical energy transfer between ligands of a heavy metal atom | 2.7 | 22 | Citations (PDF) |
| 618 | Iteratively determined effective Hamiltonians for the adiabatically reduced coupled equations approach to intramolecular dynamics calculations | 2.8 | 7 | Citations (PDF) |
| 619 | Adiabatically reduced coupled equations for intramolecular dynamics calculations | 2.8 | 30 | Citations (PDF) |
| 620 | Semiclassical theory of Fermi resonance between stretching and bending modes in polyatomic molecules | 2.8 | 29 | Citations (PDF) |
| 621 | Semiclassical dressed state theory for the vibrational excitation of a Morse oscillator by radiation | 3.1 | 14 | Citations (PDF) |
| 622 | The highly excited C–H stretching states of CHD3, CHT3, and CH3D | 2.8 | 69 | Citations (PDF) |
| 623 | Competition between Tropomyosin, Fimbrin, and ADF/Cofilin drives their sorting to distinct actin filament networks | 0.7 | 89 | Citations (PDF) |
| 624 | Gating mechanisms during actin filament elongation by formins | 0.7 | 32 | Citations (PDF) |
| 625 | Binding mechanism of the matrix domain of HIV-1 gag on lipid membranes | 0.7 | 36 | Citations (PDF) |
| 626 | Seipin transmembrane segments critically function in triglyceride nucleation and lipid droplet budding from the membrane | 0.7 | 56 | Citations (PDF) |
| 627 | Structure of SARS-CoV-2 M protein in lipid nanodiscs | 0.7 | 80 | Citations (PDF) |
| 628 | The C-terminus of the multi-drug efflux pump EmrE prevents proton leak by gating transport | 0.7 | 6 | Citations (PDF) |
| 629 | The C-terminus of the multi-drug efflux pump EmrE prevents proton leak by gating transport | 0.7 | 0 | Citations (PDF) |
| 630 | Systematic Embedding of All-Atom Reactive Molecular Dynamics into a Coarse-Grained Environment | 5.1 | 1 | Citations (PDF) |
| 631 | Adversarial training for dynamics matching in coarse-grained models | 2.8 | 2 | Citations (PDF) |
| 632 | Bottom-up Coarse-Grained Models of Asymmetric Membranes | 2.7 | 3 | Citations (PDF) |
| 633 | Hydrated Protons at the Water–Air and Water–Oil Interfaces: Structure and Dynamics | 2.7 | 0 | Citations (PDF) |
| 634 | Reaching the full potential of cryo-EM reconstructions with molecular dynamics simulations at 310 K: Actin filaments as an example | 7.5 | 0 | Citations (PDF) |
| 635 | Structural Heterogeneity of the Membrane-Interacting Region of the HIV-1 Envelope Glycoprotein | 15.0 | 3 | Citations (PDF) |
| 636 | Capturing the Polarization Effect in Amino Acid Ionic Liquids | 2.7 | 0 | Citations (PDF) |
| 637 | Mutation and ACE2-induced allosteric network rewiring in Delta and Omicron SARS-CoV-2 spike proteins | 2.2 | 0 | Citations (PDF) |
| 638 | Lattice instability drives formation of protofilament clusters at the microtubule plus-end tips | 2.2 | 0 | Citations (PDF) |
| 639 | BPS2026 – Insights into how the structure of actin filaments modulates the rate of phosphate (Pi) release post-hydrolysis | 2.2 | 0 | Citations (PDF) |
| 640 | BPS2026 – Protein binding landscapes with enhanced sampling-driven coarse-graining | 2.2 | 0 | Citations (PDF) |
| 641 | BPS2026 – Multiscale modeling for microtubule dynamics: From bending relaxation to hydrolysis kinetics | 2.2 | 0 | Citations (PDF) |
| 642 | BPS2026 – The LOK C-terminus is an IBAR domain that facilitates membrane binding and ezrin colocalization | 2.2 | 0 | Citations (PDF) |
| 643 | BPS2026 – Mechanistic insights into lenacapavir-induced off-pathway HIV capsid assembly | 2.2 | 0 | Citations (PDF) |
| 644 | BPS2026 - Atomistic mechanism of large-scale conformational transition in Arp2/3 complex | 2.2 | 0 | Citations (PDF) |
| 645 | BPS2026 – Mechanistic PI(4,5)P2 binding and T567 phosphorylation effects on ezrin activation | 2.2 | 0 | Citations (PDF) |
| 646 | A bottom-up field-theoretic framework via hierarchical coarse-graining: Generalized mode theory | 2.8 | 1 | Citations (PDF) |
| 647 | Adaptations in Plasmodium tubulin determine distinct microtubule architectures, mechanics and drug susceptibility | 13.7 | 0 | Citations (PDF) |
| 648 | Mechanistic insights into lenacapavir-induced off-pathway HIV-1 capsid assembly | 7.5 | 4 | Citations (PDF) |
| 649 | On the mechanism of ezrin activation | 2.2 | 1 | Citations (PDF) |
| 650 | Hydration-Controlled Proton Transport in Respiratory Complex I | 15.0 | 2 | Citations (PDF) |
| 651 | The LOK C-terminus is an IBAR-like domain that facilitates membrane binding and ezrin colocalization | 2.2 | 0 | Citations (PDF) |
| 652 | Subdomains of endophilin can drive membrane remodeling and facilitate controlled membrane scission | 2.2 | 0 | Citations (PDF) |
| 653 | Proton hopping and secondary gating reveal a universal transport mechanism in a minimal bacterial transporter EmrE | 2.2 | 1 | Citations (PDF) |
