Force Fields for Protein Simulations

Comparison of simple potential functions for simulating liquid water

1983 • 37,746 citations

Classical Electrodynamics

2020 • 23,276 citations

<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations

1983 • 14,615 citations

All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

1998 • 13,827 citations

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

1996 • 13,523 citations

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

1995 • 12,826 citations

The missing term in effective pair potentials

1987 • 12,201 citations

Atoms in molecules : a quantum theory

1990 • 11,853 citations

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

1992 • 9,063 citations

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

1998 • 8,822 citations

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

1993 • 8,787 citations

A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model

1993 • 7,156 citations

Classical Electrodynamics

1998 • 6,411 citations

Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent

1994 • 5,327 citations

Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

1996 • 4,827 citations

The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

1988 • 4,676 citations

A new force field for molecular mechanical simulation of nucleic acids and proteins

1984 • 4,553 citations

Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis

1990 • 4,537 citations

Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides

2001 • 3,807 citations

How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?

2000 • 3,794 citations

An all atom force field for simulations of proteins and nucleic acids

1986 • 3,388 citations

Charge equilibration for molecular dynamics simulations

1991 • 3,111 citations

A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions

1933 • 3,085 citations

Molecular mechanics. The MM3 force field for hydrocarbons. 1

1989 • 2,773 citations

Encyclopedia of Computational Chemistry

1998 • 2,752 citations

Validation of the general purpose tripos 5.2 force field

1989 • 2,743 citations

Solvent-Accessible Surfaces of Proteins and Nucleic Acids

1983 • 2,685 citations

Cation-π Interactions in Chemistry and Biology: A New View of Benzene, Phe, Tyr, and Trp

1996 • 2,561 citations

Principles and Applications

1997 • 2,360 citations

Volumen und Hydratationswärme der Ionen

1920 • 2,234 citations

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

1999 • 2,213 citations

A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions

2000 • 2,201 citations

Accurate Calculation of Hydration Free Energies Using Macroscopic Solvent Models

1994 • 2,072 citations

Iterative Solution of Large Linear Systems

1973 • 2,037 citations

Molecular Modelling: Principles and Applications

1996 • 1,937 citations

Intermolecular Forces

1980 • 1,807 citations

Molecular Modelling: Principles and Applications

2001 • 1,795 citations

Theory of Intermolecular Forces

1969 • 1,766 citations

Iterative Solution of Large Linear Systems

1971 • 1,746 citations

Improved simulation of liquid water by molecular dynamics

1974 • 1,651 citations

Atoms in Molecules. An Introduction

2000 • 1,601 citations

All-atom empirical force field for nucleic acids: I. Parameter optimization based on small molecule and condensed phase macromolecular target data

2000 • 1,570 citations

Energy parameters in polypeptides. VII. Geometric parameters, partial atomic charges, nonbonded interactions, hydrogen bond interactions, and intrinsic torsional potentials for the naturally occurring amino acids

1975 • 1,532 citations

The Theory of Intermolecular Forces

1996 • 1,516 citations

Theory of Solutions of Molecules Containing Widely Separated Charges with Special Application to Zwitterions

1934 • 1,491 citations

The GROMOS Biomolecular Simulation Program Package

1999 • 1,436 citations

Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation

2003 • 1,371 citations

Application of RESP charges to calculate conformational energies, hydrogen bond energies, and free energies of solvation

1993 • 1,328 citations

Electrostatic Interactions in Macromolecules: Theory and Applications

1990 • 1,324 citations

Molecular polarizabilities calculated with a modified dipole interaction

1981 • 1,286 citations

Simulation of activation free energies in molecular systems

1996 • 1,279 citations

Dynamics of Proteins and Nucleic Acids

1988 • 1,274 citations

Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water

1981 • 1,210 citations

CI study of the water dimer potential surface

1976 • 1,162 citations

<scp>AMBER</scp>: Assisted model building with energy refinement. A general program for modeling molecules and their interactions

1981 • 1,120 citations

Generalized Born Models of Macromolecular Solvation Effects

2000 • 1,118 citations

MMFF VI. MMFF94s option for energy minimization studies

1999 • 1,104 citations

Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions

1996 • 1,091 citations

New spherical‐cutoff methods for long‐range forces in macromolecular simulation

1994 • 1,074 citations

Distributed multipole analysis, or how to describe a molecular charge distribution

1981 • 1,053 citations

Modification of the Generalized Born Model Suitable for Macromolecules

2000 • 1,031 citations

Dynamical fluctuating charge force fields: Application to liquid water

1994 • 1,028 citations

Theory and applications of the generalized born solvation model in macromolecular simulations

2000 • 952 citations

Energy parameters in polypeptides. 9. Updating of geometrical parameters, nonbonded interactions, and hydrogen bond interactions for the naturally occurring amino acids

1983 • 947 citations

Implicit solvent models

1999 • 889 citations

Atom dipole interaction model for molecular polarizability. Application to polyatomic molecules and determination of atom polarizabilities

1972 • 884 citations

Parametrized Models of Aqueous Free Energies of Solvation Based on Pairwise Descreening of Solute Atomic Charges from a Dielectric Medium

1996 • 853 citations

Merck molecular force field. IV. conformational energies and geometries for MMFF94

1996 • 846 citations

Incorporation of solvent effects into density functional calculations of molecular energies and geometries

1995 • 825 citations

Multidimensional free‐energy calculations using the weighted histogram analysis method

1995 • 817 citations

Classical Electrodynamics, 3rd Edition

1998 • 811 citations

Theory of Protein Titration Curves. I. General Equations for Impenetrable Spheres

1957 • 798 citations

Additivity methods in molecular polarizability

1990 • 789 citations

Derivation of class II force fields. I. Methodology and quantum force field for the alkyl functional group and alkane molecules

1994 • 785 citations

Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94

1996 • 775 citations

Molecular Modeling and Simulation: An Interdisciplinary Guide

2010 • 768 citations

A consistent empirical potential for water–protein interactions

1984 • 763 citations

Generalized-ensemble algorithms for molecular simulations of biopolymers

2001 • 759 citations

Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules

1996 • 746 citations

The representation of van der Waals (vdW) interactions in molecular mechanics force fields: potential form, combination rules, and vdW parameters

1992 • 721 citations

Pairwise solute descreening of solute charges from a dielectric medium

1995 • 684 citations

MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular-interaction energies and geometries

1999 • 668 citations

Energy functions for peptides and proteins. I. Derivation of a consistent force field including the hydrogen bond from amide crystals

1974 • 662 citations

Optimized δ expansion for relativistic nuclear models

1998 • 652 citations

Consistent Force Field for Calculations of Conformations, Vibrational Spectra, and Enthalpies of Cycloalkane and n-Alkane Molecules

1968 • 638 citations

Molecular dynamics study of water clusters, liquid, and liquid–vapor interface of water with many-body potentials

1997 • 626 citations

OPLS All-Atom Model for Amines: Resolution of the Amine Hydration Problem

1999 • 613 citations

All-Atom Structure Prediction and Folding Simulations of a Stable Protein

2002 • 586 citations

Consistent treatment of inter‐ and intramolecular polarization in molecular mechanics calculations

2002 • 556 citations

A Comprehensive Analytical Treatment of Continuum Electrostatics

1996 • 552 citations

A model for the geometries of Van der Waals complexes

1985 • 548 citations

Calibration and Testing of a Water Model for Simulation of the Molecular Dynamics of Proteins and Nucleic Acids in Solution

1997 • 536 citations

A Road Map for the Calculation of Molecular Binding Energies

2000 • 533 citations

Polarizable force fields

2001 • 528 citations

Molecular and Atomic Polarizabilities: Thole's Model Revisited

1998 • 513 citations

A polarizable model for water using distributed charge sites

1988 • 503 citations

Encyclopedia of computational chemistry

1999 • 500 citations

Computational Biochemistry and Biophysics

2001 • 485 citations

Application of the RESP Methodology in the Parametrization of Organic Solvents

1998 • 484 citations

Calculation of Molecular Structure and Energy by Force-Field Methods

1976 • 478 citations

Structure and Properties of Neat Liquids Using Nonadditive Molecular Dynamics: Water, Methanol, and N-Methylacetamide

1995 • 472 citations

Accelerated Poisson–Boltzmann calculations for static and dynamic systems

2002 • 448 citations

A Smooth Solvation Potential Based on the Conductor-Like Screening Model

1999 • 447 citations

Accurate simulation of protein dynamics in solution.

1988 • 442 citations

α-Helical stabilization by side chain shielding of backbone hydrogen bonds

2002 • 439 citations

Efficient particle-mesh Ewald based approach to fixed and induced dipolar interactions

2000 • 439 citations

Effective Born radii in the generalized Born approximation: The importance of being perfect

2002 • 437 citations

Potential energy function and parameters for simulations of the molecular dynamics of proteins and nucleic acids in solution

1995 • 435 citations

Novel generalized Born methods

2002 • 429 citations

Molecular mechanical models for organic and biological systems going beyond the atom centered two body additive approximation: aqueous solution free energies of methanol and N‐methyl acetamide, nucleic acid base, and amide hydrogen bonding and chloroform/water partition coefficients of the nucleic acid bases

2001 • 428 citations

Molecular Dynamics Simulations of Nucleic Acids with a Generalized Born Solvation Model

2000 • 424 citations

Cation–π interactions in ligand recognition and catalysis

2002 • 422 citations

How Strong Is the C^α−H···OC Hydrogen Bond?

2000 • 405 citations

Atomic Radii for Continuum Electrostatics Calculations Based on Molecular Dynamics Free Energy Simulations

1997 • 393 citations

Absolute pKa calculations with continuum dielectric methods

1991 • 385 citations

Ion-solvent molecule interactions in the gas phase. The potassium ion and benzene

1981 • 382 citations

Polarization model for water and its ionic dissociation products

1978 • 382 citations

Generalized Born Model Based on a Surface Integral Formulation

1998 • 378 citations

Development of a Generalized Born Model Parametrization for Proteins and Nucleic Acids

1999 • 375 citations

An improved force field (MM4) for saturated hydrocarbons

1996 • 361 citations

Optimized intermolecular potential functions for amides and peptides. Structure and properties of liquid amides

1985 • 359 citations

Molecular dynamics of native protein

1983 • 358 citations

Additivity Principles in Biochemistry

1997 • 344 citations

Computer Simulation of Biomolecular Systems

1997 • 344 citations

Exploring the energy landscape of a ? hairpin in explicit solvent

2001 • 342 citations

Accurate ab Initio Quantum Chemical Determination of the Relative Energetics of Peptide Conformations and Assessment of Empirical Force Fields

1997 • 335 citations

Molecular dynamics simulations of unfolding and refolding of a β-hairpin fragment of protein G

1999 • 313 citations

Cooperative effects in simulated water

1979 • 306 citations

Application of a pairwise generalized Born model to proteins and nucleic acids: inclusion of salt effects

1999 • 298 citations

Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests

2002 • 296 citations

Simulation of Folding of a Small Alpha-helical Protein in Atomistic Detail using Worldwide-distributed Computing

2002 • 287 citations

β-hairpin folding simulations in atomistic detail using an implicit solvent model 1 1Edited by F. Cohen

2001 • 273 citations

Combined fluctuating charge and polarizable dipole models: Application to a five-site water potential function

2001 • 270 citations

Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry

1999 • 265 citations

Shell model simulations by adiabatic dynamics

1993 • 264 citations

Performance of the AMBER94, MMFF94, and OPLS-AA Force Fields for Modeling Organic Liquids

1996 • 264 citations

Comparison of a QM/MM force field and molecular mechanics force fields in simulations of alanine and glycine “dipeptides” (Ace‐Ala‐Nme and Ace‐Gly‐Nme) in water in relation to the problem of modeling the unfolded peptide backbone in solution

2003 • 263 citations

Development of transferable interaction models for water. IV. A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface

2002 • 250 citations

The SGB/NP hydration free energy model based on the surface generalized born solvent reaction field and novel nonpolar hydration free energy estimators

2002 • 249 citations

Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model

1999 • 246 citations

Solution conformations and thermodynamics of structured peptides: molecular dynamics simulation with an implicit solvation model

1998 • 243 citations

The parametrization of a Thole-type all-atom polarizable water model from first principles and its application to the study of water clusters (n=2–21) and the phonon spectrum of ice Ih

1999 • 237 citations

Absolute Binding Energies of Alkali-Metal Cation Complexes with Benzene Determined by Threshold Collision-Induced Dissociation Experiments and ab Initio Theory

2000 • 233 citations

Explicit formulae for the electrostatic energy, forces and torques between a pair of molecules of arbitrary symmetry

1984 • 232 citations

Water–water and water–ion potential functions including terms for many body effects

1985 • 232 citations

First principles implementation of solvent effects without outlying charge error

1997 • 220 citations

Development of a simple, self-consistent polarizable model for liquid water

2002 • 216 citations

The MM3 force field for amides, polypeptides and proteins

1991 • 208 citations

Cumulative atomic multipole representation of the molecular charge distribution and its basis set dependence

1983 • 205 citations

Potentials of Mean Force between Ionizable Amino Acid Side Chains in Water

2003 • 201 citations

An Anisotropic Polarizable Water Model: Incorporation of All-Atom Polarizabilities into Molecular Mechanics Force Fields

1994 • 200 citations

N-particle dynamics of polarizable Stockmayer-type molecules

1977 • 192 citations

Solvation Free Energies Estimated from Macroscopic Continuum Theory: An Accuracy Assessment

1994 • 186 citations

Force Field Validation Using Protein Side Chain Prediction

2002 • 184 citations

Structure and dynamics of ion transport through gramicidin A

1984 • 180 citations

Ewald summation and reaction field methods for potentials with atomic charges, dipoles, and polarizabilities

2000 • 174 citations

Energy functions for peptides and proteins. II. Amide hydrogen bond and calculation of amide crystal properties

1974 • 174 citations

Representation of the molecular electrostatic potential by atomic multipole and bond dipole models

1988 • 167 citations

A Comparison of the CHARMM, AMBER and ECEPP Potentials for Peptides. II. φ-ψ Maps for N-Acetyl Alanine N′-Methyl Amide: Comparisons, Contrasts and Simple Experimental Tests

1989 • 167 citations

Atomic charges for variable molecular conformations

1992 • 165 citations

Native-like Mean Structure in the Unfolded Ensemble of Small Proteins

2002 • 164 citations

Incorporating Solvation Effects into Density Functional Electronic Structure Calculations

1994 • 160 citations

Molecular Dynamics Simulations of the Protein Unfolding/Folding Reaction

2002 • 154 citations

Harmonic and quasiharmonic descriptions of crambin

1990 • 150 citations

Ionic charging free energies: Spherical versus periodic boundary conditions

1998 • 148 citations

Discrimination between native and intentionally misfolded conformations of proteins: ES/IS, a new method for calculating conformational free energy that uses both dynamics simulations with an explicit solvent and an implicit solvent continuum model.

1998 • 145 citations

How to build a better pair potential for water

2001 • 144 citations

Structure and dynamics of liquid water with different long‐range interaction truncation and temperature control methods in molecular dynamics simulations

2002 • 142 citations

Derivation of class II force fields: V. Quantum force field for amides, peptides, and related compounds

1998 • 135 citations

Convergence of the Electrostatic Interaction Based on Topological Atoms

2001 • 134 citations

Realistic Simulations of Native-Protein Dynamics in Solution and Beyond

1993 • 132 citations

Development of transferable interaction models for water. I. Prominent features of the water dimer potential energy surface

2002 • 132 citations

Discrimination between native and intentionally misfolded conformations of proteins: ES/IS, a new method for calculating conformational free energy that uses both dynamics simulations with an explicit solvent and an implicit solvent continuum model

1998 • 131 citations

Parameterization and evaluation of a flexible water model

1995 • 130 citations

Electrostatic interaction potentials in molecular force fields

1993 • 128 citations

Incorporating solvent and ion screening into molecular dynamics using the finite‐difference Poisson–Boltzmann method

1991 • 128 citations

Constructing ab initio force fields for molecular dynamics simulations

1998 • 127 citations

Advancing beyond the atom-centered model in additive and nonadditive molecular mechanics

1997 • 125 citations

Distinguishing native conformations of proteins from decoys with an effective free energy estimator based on the OPLS all‐atom force field and the surface generalized born solvent model

2002 • 125 citations

A modification of the generalized Born theory for improved estimates of solvation energies and pK shifts

1998 • 121 citations

A mobile charge densities in harmonic oscillators (MCDHO) molecular model for numerical simulations: The water–water interaction

2000 • 119 citations

Quantum, intramolecular flexibility, and polarizability effects on the reproduction of the density anomaly of liquid water by simple potential functions

2001 • 116 citations

Protein molecular dynamics with the generalized born/ACE solvent model

2001 • 113 citations

2 Theoretical studies of hydrogen bonding

2004 • 112 citations

Theoretical studies of the structure and molecular dynamics of a peptide crystal

1988 • 109 citations

Optimized atomic radii for protein continuum electrostatics solvation forces

1999 • 107 citations

Molecular mechanics for weakly interacting assemblies of rare gas atoms and small molecules

1989 • 106 citations

A precise analytical method for calculating the electrostatic energy of macromolecules in aqueous solution

1990 • 103 citations

Development of a flexible intra- and intermolecular empirical potential function for large molecular systems

1981 • 103 citations

Identifying native‐like protein structures using physics‐based potentials

2001 • 103 citations

Improved intermolecular force field for molecules containing H, C, N, and O atoms, with application to nucleoside and peptide crystals

2001 • 103 citations

Modern protein force fields behave comparably in molecular dynamics simulations

2002 • 102 citations

Efficient calculation of electrically based intermolecular potentials of weakly bonded clusters

1988 • 101 citations

Atom charge transfer in molecular polarizabilities: application of the Olson-Sundberg model to aliphatic and aromatic hydrocarbons

1993 • 99 citations

Molecular dynamics simulation with a continuum electrostatic model of the solvent

1995 • 97 citations

Gaussian fluctuations and linear response in an electron transfer protein

2002 • 94 citations

Comparative Study of the Folding Free Energy Landscape of a Three-Stranded β-Sheet Protein with Explicit and Implicit Solvent Models

2000 • 94 citations

Molecular dynamics of proteins with the OPLS potential functions. Simulation of the third domain of silver pheasant ovomucoid in water

1990 • 93 citations

Many-Body Effects in Systems of Peptide Hydrogen-Bonded Networks and Their Contributions to Ligand Binding: A Comparison of the Performances of DFT and Polarizable Molecular Mechanics

2000 • 92 citations

Protein structure prediction using a combination of sequence homology and global energy minimization: II. Energy functions

1998 • 90 citations

Coupling Between Folding and Ionization Equilibria: Effects of pH on the Conformational Preferences of Polypeptides

1996 • 87 citations

Analytical first and second energy derivatives of the generalized conductorlike screening model for free energy of solvation

1995 • 86 citations

The consistent force field: A documentation

1977 • 84 citations

Evaluating CASP4 predictions with physical energy functions

2002 • 83 citations

A New Optimization of Atom Polarizabilities in Halomethanes, Aldehydes, Ketones, and Amides by Way of the Atom Dipole Interaction Model

1996 • 79 citations

Dynamics of proteins and nucleic acids

1988 • 76 citations

Potential energy functions: From consistent force fields to spectroscopically determined polarizable force fields

2003 • 76 citations

Molecular dynamics simulation for liquid water using a polarizable and flexible potential

1992 • 74 citations

An Evaluation of Force-Field Treatments of Aromatic Interactions

2002 • 73 citations

A comprehensive study of the rotational energy profiles of organic systems by ab initio MO theory, forming a basis for peptide torsional parameters

1995 • 72 citations

A massively parallel multireference configuration interaction program: The parallel COLUMBUS program

1997 • 72 citations

Conformational dependence of electrostatic potential‐derived charges: Studies of the fitting procedure

1993 • 70 citations

Derivation of fluorine and hydrogen atom parameters using liquid simulations

1992 • 70 citations

A theoretical study of nonadditive effects in four water tetramers

1998 • 68 citations

Electrostatic Contributions to Molecular Free Energies in Solution

1998 • 68 citations

An Atoms-In-Molecules study of the genetically-encoded amino acids: I. Effects of conformation and of tautomerization on geometric, atomic, and bond properties

2000 • 67 citations

Are Many-Body Effects Important in Protein Folding?

2000 • 67 citations

Effective atom volumes for implicit solvent models: comparison between Voronoi volumes and minimum fluctuation volumes

2001 • 67 citations

Model, Multiply Hydrogen-Bonded Water Oligomers (N = 3−20). How Closely Can a Separable, ab Initio-Grounded Molecular Mechanics Procedure Reproduce the Results of Supermolecule Quantum Chemical Computations?

1997 • 67 citations

YETI: An interactive molecular mechanics program for small‐molecule protein complexes

1988 • 67 citations

Strength of Solvent-Exposed Salt-Bridges

1999 • 66 citations

Universal solvation model based on conductor-like screening model

2000 • 61 citations

Dielectric Continuum Models for Hydration Effects on Peptide Conformational Transitions

1996 • 60 citations

A new spectroscopic molecular mechanics force field. Parameters for proteins

1995 • 59 citations

[9] Calculations of proton-binding thermodynamics in proteins

1998 • 58 citations

Formulae for the first and second derivatives of anisotropie potentials with respect to geometrical parameters

1994 • 53 citations

A Distributed Model of the Electrical Response of Organic Molecules

1998 • 51 citations

A method for calculating the electrostatic energy between small polar molecules. The multipole-fitted point-charge method

1982 • 50 citations

Quantum mechanical geometry optimization in solution using a finite element continuum electrostatics method

1996 • 47 citations

An ab Initio Quantum Mechanical Study of Hydrogen-Bonded Complexes of Biological Interest

2002 • 47 citations

Toward Improved Force Fields. 1. Multipole-Derived Atomic Charges

1997 • 45 citations

Cartesian polytensors

1983 • 44 citations

Critical Role of Anisotropy for the Dimerization Energies of Two Protein−Protein Recognition Motifs: cis-N-Methylacetamide versus a β-Sheet Conformer of Alanine Dipeptide. A Joint ab Initio, Density Functional Theory, and Molecular Mechanics Investigation

1999 • 39 citations

Analysis of the Pyramidalization of the Peptide Group Nitrogen: Implications for Molecular Mechanics Energy Functions

2003 • 38 citations

Molecular Mechanics (MM4) Calculations on Amides

2002 • 36 citations

Analytic Theory of Pseudorotation in Five-Membered Rings. Cyclopentane, Tetrahydrofuran, Ribose, and Deoxyribose

1995 • 33 citations

How transferable are hydrogen parameters in molecular mechanics calculations?

1992 • 33 citations

Inter‐ and intramolecular potential for the N‐formylglycinamide‐water system. A comparison between theoretical modeling and empirical force fields

2002 • 33 citations

Inter- and intramolecular interactions. Inception and refinements of the SIBFA, molecular mechanics (SMM) procedure, a separable, polarizable methodology grounded on ab initio SCF/MP2 computations. Examples of applications to molecular recognition problems

1997 • 32 citations

Implicit solvent models: Combining an analytical formulation of continuum electrostatics with simple models of the hydrophobic effect

1999 • 30 citations

Critical analysis of electric field modeling: Formamide

1992 • 30 citations

Size Dependence of Transfer Free Energies. 2. Hard Sphere Models

1996 • 28 citations

Continuum solvent molecular dynamics study of flexibility in interleukin-8

2001 • 27 citations

Electrostatic model for infrared intensities in a spectroscopically determined molecular mechanics force field

1998 • 26 citations

I: METHODOLOGY

2003 • 25 citations

An improved description of the molecular charge density in force fields with atomic multipole moments

1995 • 25 citations

Modeling amino acid side chains. 2. Determination of point charges from electrostatic properties: toward transferable point charge models

1993 • 25 citations

Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides

1993 • 22 citations

The inclusion of electron correlation in intermolecular potentials: applications to the formamide dimer and liquid formamide

2000 • 22 citations

Conformational properties of a model alanyl dipeptide and of alanine-derived oligopeptides: Effects of solvation in water and in organic solvents—A combined SIBFA/continuum reaction field, ab initio self-consistent field, and density functional theory investigation

1998 • 21 citations

Reversible peptide folding: Dependence on molecular force field used

2000 • 19 citations

Thole's interacting polarizability model in computational chemistry practice

1997 • 19 citations

Simulation of a Protein Crystal at Constant Pressure

1997 • 15 citations

Multipole electrostatic methods for protein modeling with reaction field treatment

1998 • 8 citations

BUFF : a biological universal forcefield derived from quantum mechanics

2000 • 1 citations