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Top Articles

#TitleJournalYearCitations
1Dynamical fluctuating charge force fields: Application to liquid waterJournal of Chemical Physics19941,133
2Replica exchange with solute tempering: A method for sampling biological systems in explicit waterProceedings of the National Academy of Sciences of the United States of America2005634
3Generalized Born Model Based on a Surface Integral FormulationJournal of Physical Chemistry B1998388
4Computing Redox Potentials in Solution:  Density Functional Theory as A Tool for Rational Design of Redox AgentsJournal of Physical Chemistry A2002374
5Mixedab initio QM/MM modeling using frozen orbitals and tests with alanine dipeptide and tetrapeptideJournal of Computational Chemistry1999268
6Combined fluctuating charge and polarizable dipole models: Application to a five-site water potential functionJournal of Chemical Physics2001267
7Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge modelJournal of Chemical Physics1999251
8Electronic properties of CdSe nanocrystals in the absence and presence of a dielectric mediumJournal of Chemical Physics1999235
9Hydrogen-Bond Kinetics in the Solvation Shell of a PolypeptideJournal of Physical Chemistry B2001225
10Dynamical Fluctuating Charge Force Fields: The Aqueous Solvation of AmidesJournal of the American Chemical Society1996223
11Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from ab Initio Quantum ChemistryJournal of Physical Chemistry A2004221
12Can Water Polarizability Be Ignored in Hydrogen Bond Kinetics?Journal of Physical Chemistry B2002195
13Numerical solution of the Poisson-Boltzmann equation using tetrahedral finite-element meshesJournal of Computational Chemistry1997166
14Quantum effects in liquid water: Path-integral simulations of a flexible and polarizable ab initio modelJournal of Chemical Physics2001157
15New pseudospectral algorithms for electronic structure calculations: Length scale separation and analytical two‐electron integral correctionsJournal of Chemical Physics1994129
16Efficient multiple time step method for use with Ewald and particle mesh Ewald for large biomolecular systemsJournal of Chemical Physics2001121
17Electrostatic Potentials and Free Energies of Solvation of Polar and Charged MoleculesJournal of Physical Chemistry B1997119
18Calculating the hopping rate for self-diffusion on rough potential energy surfaces: Cage correlationsJournal of Chemical Physics1997118
19Dioxygen Activation in Methane Monooxygenase:  A Theoretical StudyJournal of the American Chemical Society2004118
20Surface Curvature Effects in the Aqueous Ionic Solvation of the Chloride IonJournal of Physical Chemistry A1999117
21Contribution of Explicit Solvent Effects to the Binding Affinity of Small‐Molecule Inhibitors in Blood Coagulation Factor Serine ProteasesChemMedChem2011116
22Large scale simulation of macromolecules in solution: Combining the periodic fast multipole method with multiple time step integratorsJournal of Chemical Physics1997108
23Ab initio calculation of electronic coupling in the photosynthetic reaction centerProceedings of the National Academy of Sciences of the United States of America1998108
24Activation of the C−H Bond of Methane by Intermediate Q of Methane Monooxygenase:  A Theoretical StudyJournal of the American Chemical Society2001108
25Large-Scale ab Initio Quantum Chemical Calculations on Biological SystemsAccounts of Chemical Research2001101
26Can imaginary instantaneous normal mode frequencies predict barriers to self-diffusion?Journal of Chemical Physics199799
27Prediction of loop geometries using a generalized born model of solvation effectsJournal of Chemical Physics199992
28Free Energy of the Hydrophobic Interaction from Molecular Dynamics Simulations:  The Effects of Solute and Solvent PolarizabilityJournal of Physical Chemistry B199789
29Reversible Dioxygen Binding to HemerythrinJournal of the American Chemical Society200387
30An automatic three-dimensional finite element mesh generation system for the Poisson-Boltzmann equationJournal of Computational Chemistry199786
31What role do surfaces play in GB models? A new-generation of surface-generalized born model based on a novel gaussian surface for biomoleculesJournal of Computational Chemistry200681
32Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Study of the Deacylation Reaction in a Penicillin Binding Protein (PBP) versus in a Class C β-LactamaseJournal of the American Chemical Society200477
33A three-dimensional reduction of the Ornstein–Zernicke equation for molecular liquidsJournal of Chemical Physics199775
34Computer Modeling of Protein Folding: Conformational and Energetic Analysis of Reduced and Detailed Protein ModelsJournal of Molecular Biology199573
35Global Optimization:  Quantum Thermal Annealing with Path Integral Monte CarloJournal of Physical Chemistry A200068
36Substrate Hydroxylation in Methane Monooxygenase:  Quantitative Modeling via Mixed Quantum Mechanics/Molecular Mechanics TechniquesJournal of the American Chemical Society200563
37A computationally inexpensive modification of the point dipole electrostatic polarization model for molecular simulationsJournal of Computational Chemistry200356
38Prediction of protein tertiary structure to low resolution: performance for a large and structurally diverse test set 1 1Edited by F. CohenJournal of Molecular Biology199954
39Method for accelerating chain folding and mixingJournal of Chemical Physics199352
40Protein tertiary structure prediction using a branch and bound algorithmProteins: Structure, Function and Bioinformatics199948
41Multiple “time step” Monte CarloJournal of Chemical Physics200247
42Reply to Comment on “Electrostatic Potentials and Free Energies of Solvation of Polar and Charged Molecules”Journal of Physical Chemistry B199844
43Density functional localized orbital corrections for transition metalsJournal of Chemical Physics200842
44Theory and simulation of polar and nonpolar polarizable fluidsJournal of Chemical Physics199340
45Multicanonical jump walking: A method for efficiently sampling rough energy landscapesJournal of Chemical Physics199940
46Electron solvation in methane and ethaneJournal of Chemical Physics199335
47Serial Replica ExchangeJournal of Physical Chemistry B200735
48A branch and bound algorithm for protein structure refinement from sparse NMR data sets 1 1Edited by F. CohenJournal of Molecular Biology199931
49Computational prediction of native protein ligand-binding and enzyme active site sequencesProceedings of the National Academy of Sciences of the United States of America200531
50Multicanonical jump walk annealing: An efficient method for geometric optimizationJournal of Chemical Physics200029