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Top Articles

#TitleJournalYearCitations
1Flexible simple point-charge water model with improved liquid-state propertiesJournal of Chemical Physics2006955
2Unique Spatial Heterogeneity in Ionic LiquidsJournal of the American Chemical Society2005919
3The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained modelsJournal of Chemical Physics2008651
4Multiscale coarse graining of liquid-state systemsJournal of Chemical Physics2005531
5Molecular Dynamics Simulation of Nanostructural Organization in Ionic Liquid/Water Mixtures†Journal of Physical Chemistry B2007431
6Computer Simulation of Proton Solvation and Transport in Aqueous and Biomolecular SystemsAccounts of Chemical Research2006395
7Tail Aggregation and Domain Diffusion in Ionic LiquidsJournal of Physical Chemistry B2006387
8The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular modelsJournal of Chemical Physics2008326
9Understanding Ionic Liquids through Atomistic and Coarse-Grained Molecular Dynamics SimulationsAccounts of Chemical Research2007304
10Proton Solvation and Transport in Aqueous and Biomolecular Systems:  Insights from Computer SimulationsJournal of Physical Chemistry B2007279
11Mixed Atomistic and Coarse-Grained Molecular Dynamics:  Simulation of a Membrane-Bound Ion ChannelJournal of Physical Chemistry B2006230
12The Properties of Water: Insights from Quantum SimulationsJournal of Physical Chemistry B2009199
13Multiscale Coarse-Graining and Structural Correlations:  Connections to Liquid-State TheoryJournal of Physical Chemistry B2007191
14Modeling real dynamics in the coarse-grained representation of condensed phase systemsJournal of Chemical Physics2006184
15Molecular dynamics simulations of imidazolium-based ionic liquid/water mixtures: Alkyl side chain length and anion effectsFluid Phase Equilibria2010182
16Allostery of actin filaments: Molecular dynamics simulations and coarse-grained analysisProceedings of the National Academy of Sciences of the United States of America2005178
17Coarse-Grained Modeling of the Actin Filament Derived from Atomistic-Scale SimulationsBiophysical Journal2006178
18Multiscale Coarse-Graining of Ionic Liquids†Journal of Physical Chemistry B2006174
19A Systematic Methodology for Defining Coarse-Grained Sites in Large BiomoleculesBiophysical Journal2008153
20Coarse-Grained Free Energy Functions for Studying Protein Conformational Changes: A Double-Well Network ModelBiophysical Journal2007124
21Effective force coarse-grainingPhysical Chemistry Chemical Physics2009124
22Infrared Spectroscopy and Hydrogen-Bond Dynamics of Liquid Water from Centroid Molecular Dynamics with an Ab Initio-Based Force FieldJournal of Physical Chemistry B2009123
23A Role for a Specific Cholesterol Interaction in Stabilizing the Apo Configuration of the Human A 2A Adenosine ReceptorStructure2009118
24Systematic Coarse-Graining of Nanoparticle Interactions in Molecular Dynamics SimulationJournal of Physical Chemistry B2005109
25Nucleotide-dependent conformational states of actinProceedings of the National Academy of Sciences of the United States of America2009106
26Ab initio molecular-dynamics simulation of aqueous proton solvation and transport revisitedJournal of Chemical Physics200599
27Systematic Coarse-graining of a Multicomponent Lipid BilayerJournal of Physical Chemistry B200999
28Multiscale Coarse-Graining of MonosaccharidesJournal of Physical Chemistry B200786
29Elucidation of the Proton Transport Mechanism in Human Carbonic Anhydrase IIJournal of the American Chemical Society200984
30Defining Coarse-Grained Representations of Large Biomolecules and Biomolecular Complexes from Elastic Network ModelsBiophysical Journal200982
31Mechanisms of Passive Ion Permeation through Lipid Bilayers:  Insights from SimulationsJournal of Physical Chemistry B200680
32Molecular Dynamics Simulation of the Energetic Room-Temperature Ionic Liquid, 1-Hydroxyethyl-4-amino-1,2,4-triazolium Nitrate (HEATN)Journal of Physical Chemistry B200878
33Kinetics of Proton Migration in Liquid WaterJournal of Physical Chemistry B201075
34Coupling Field Theory with Continuum Mechanics: A Simulation of Domain Formation in Giant Unilamellar VesiclesBiophysical Journal200571
35The Self-Consistent Charge Density Functional Tight Binding Method Applied to Liquid Water and the Hydrated Excess Proton: Benchmark SimulationsJournal of Physical Chemistry B201067
36A coarse-grained model for double-helix molecules in solution: Spontaneous helix formation and equilibrium propertiesJournal of Chemical Physics200565
37A Multistate Empirical Valence Bond Description of Protonatable Amino Acids†Journal of Physical Chemistry A200662
38Gating of the Mechanosensitive Channel Protein MscL: The Interplay of Membrane and ProteinBiophysical Journal200862
39Hierarchical coarse-graining strategy for protein-membrane systems to access mesoscopic scalesFaraday Discussions201062
40Coarse-Graining in Interaction Space:  A Systematic Approach for Replacing Long-Range Electrostatics with Short-Range PotentialsJournal of Physical Chemistry B200861
41Enhancement of Proton Conductance by Mutations of the Selectivity Filter of Aquaporin-1Journal of Molecular Biology201161
42Protons May Leak through Pure Lipid Bilayers via a Concerted MechanismBiophysical Journal200558
43Multiscale coupling of mesoscopic- and atomistic-level lipid bilayer simulationsJournal of Chemical Physics200556
44Hybrid Coarse-Graining Approach for Lipid Bilayers at Large Length and Time ScalesJournal of Physical Chemistry B200956
45Chemical Rescue of Enzymes: Proton Transfer in Mutants of Human Carbonic Anhydrase IIJournal of the American Chemical Society201156
46Fast centroid molecular dynamics: A force-matching approach for the predetermination of the effective centroid forcesJournal of Chemical Physics200553
47Proton Transport Pathway in the ClC Cl−/H+ AntiporterBiophysical Journal200950
48Multi-Scale Modeling of Phase Separation in Mixed Lipid BilayersBiophysical Journal200548
49A Computational Study of the Closed and Open States of the Influenza A M2 Proton ChannelBiophysical Journal200543
50Multiscale simulation of transmembrane proteinsJournal of Structural Biology200742