Electrostatic effects in macromolecules: fundamental concepts and practical modeling

Semianalytical treatment of solvation for molecular mechanics and dynamics

1990 • 3,585 citations

Free energy calculations: Applications to chemical and biochemical phenomena

1993 • 2,045 citations

Electrostatic Interactions in Macromolecules: Theory and Applications

1990 • 1,324 citations

A new method for predicting binding affinity in computer-aided drug design

1994 • 1,154 citations

Calculations of electrostatic interactions in biological systems and in solutions

1984 • 992 citations

New Model for Calculation of Solvation Free Energies: Correction of Self-Consistent Reaction Field Continuum Dielectric Theory for Short-Range Hydrogen-Bonding Effects

1996 • 945 citations

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

1996 • 853 citations

Free Energy of Ionic Hydration

1996 • 661 citations

Electrostatic Energy and Macromolecular Function

1991 • 463 citations

How do serine proteases really work?

1989 • 456 citations

The Determinants of pK_as in Proteins

1996 • 408 citations

A local reaction field method for fast evaluation of long-range electrostatic interactions in molecular simulations

1992 • 406 citations

Incorporating protein conformational flexibility into the calculation of pH-dependent protein properties

1997 • 374 citations

Charge Screening and the Dielectric Constant of Proteins: Insights from Molecular Dynamics

1996 • 367 citations

Protein Control of Redox Potentials of Iron−Sulfur Proteins

1996 • 356 citations

Consistent Calculations of pK_a's of Ionizable Residues in Proteins: Semi-microscopic and Microscopic Approaches

1997 • 354 citations

Electrostatic basis of structure-function correlation in proteins

1981 • 349 citations

Calculations of chemical processes in solutions

1979 • 336 citations

Calculations of antibody-antigen interactions: microscopic and semi-microscopic evaluation of the free energies of binding of phosphorylcholine analogs to McPC603

1992 • 309 citations

Microscopic models for quantum mechanical calculations of chemical processes in solutions: LD/AMPAC and SCAAS/AMPAC calculations of solvation energies

1992 • 309 citations

Roles of electrostatic interaction in proteins

1996 • 300 citations

Langevin Dipoles Model for ab Initio Calculations of Chemical Processes in Solution: Parametrization and Application to Hydration Free Energies of Neutral and Ionic Solutes and Conformational Analysis in Aqueous Solution

1997 • 280 citations

On the Validity of Electrostatic Linear Response in Polar Solvents

1996 • 279 citations

Binding of small basic peptides to membranes containing acidic lipids: theoretical models and experimental results

1996 • 273 citations

Microscopic simulations of macroscopic dielectric constants of solvated proteins

1991 • 256 citations

Electrostatic complementarity at protein/protein interfaces 1 1Edited by B. Honig

1997 • 251 citations

Free energy of charges in solvated proteins: microscopic calculations using a reversible charging process

1986 • 246 citations

Macroscopic models for studies of electrostatic interactions in proteins: limitations and applicability.

1984 • 246 citations

Experimental measurement of the effective dielectric in the hydrophobic core of a protein

1997 • 242 citations

Control of the redox potential of cytochrome and microscopic dielectric effects in proteins

1986 • 219 citations

The Reorganization Energy of Cytochrome c Revisited

1997 • 215 citations

Theory of electrostatic interactions in macromolecules

1995 • 214 citations

Solvation Free Energies of Peptides: Comparison of Approximate Continuum Solvation Models with Accurate Solution of the Poisson−Boltzmann Equation

1997 • 213 citations

Conformation and hydrogen ion titration of proteins: a continuum electrostatic model with conformational flexibility

1995 • 199 citations

The Effect of Protein Relaxation on Charge-Charge Interactions and Dielectric Constants of Proteins

1998 • 195 citations

On the calculation of binding free energies using continuum methods: Application to MHC class I protein‐peptide interactions

1997 • 191 citations

pH-Dependence of Protein Stability: Absolute Electrostatic Free Energy Differences between Conformations

1997 • 185 citations

Effects of Nonpolar Environments on the Redox Potentials of Heme Complexes

1972 • 182 citations

Calculation of absolute binding free energies for charged ligands and effects of long-range electrostatic interactions

1996 • 153 citations

On finite-size effects in computer simulations using the Ewald potential

1995 • 141 citations

Energetics of ion permeation through membrane channels. Solvation of Na+ by gramicidin A

1989 • 133 citations

Calculations of Electrostatic Energies in Photosynthetic Reaction Centers

1995 • 133 citations

Structure-Energy Analysis of the Role of Metal Ions in Phosphodiester Bond Hydrolysis by DNA Polymerase I

1995 • 128 citations

Origin of the Catalytic Power of Acetylcholinesterase: Computer Simulation Studies

1998 • 122 citations

Microscopic and semimacroscopic redox calculations: what can and cannot be learned from continuum models

1997 • 106 citations

Ion transport in the gramicidin channel: free energy of the solvated right-handed dimer in a model membrane

1993 • 104 citations

Calculation of Dielectric Constants near Polyelectrolytes in Solution

1997 • 99 citations

Control of metalloprotein redox potentials: what does site-directed mutagenesis of hemoproteins tell us?

1997 • 98 citations

On Finite-Size Corrections to the Free Energy of Ionic Hydration

1997 • 94 citations

Intrinsic pK_as of ionizable residues in proteins: An explicit solvent calculation for lysozyme

1994 • 91 citations

A fast estimate of electrostatic group contributions to the free energy of protein-inhibitor binding

1997 • 89 citations

Computational Approaches to Biochemical Reactivity

2002 • 89 citations

Measurement and Modelling of Sequence-specific pKaValues of Lysine Residues in Calbindin D9k

1996 • 88 citations

Electrostatic contributions to protein–protein binding affinities: Application to Rap/Raf interaction

1998 • 85 citations

The importance of the protein in controlling the electrochemistry of heme metalloproteins: methods of calculation and analysis

1997 • 84 citations

Empirical free energy calculations: a blind test and further improvements to the method

1997 • 83 citations

Computer Simulation of the Triosephosphate Isomerase Catalyzed Reaction

1996 • 79 citations

Statistical Mechanics of a Multipolar Gas: A Lattice Field Theory Approach

1996 • 67 citations

Structural origins of redox potentials in Fe-S proteins: electrostatic potentials of crystal structures

1996 • 65 citations

A semi-microscopic Monte Carlo study of permeation energetics in a gramicidin-like channel: the origin of cation selectivity

1996 • 65 citations

Simulation of charge-mutant acetylcholinesterases

1995 • 57 citations

Solvation Free Energy Reaction Curves for Electron Transfer in Aqueous Solution: Theory and Simulation

1997 • 55 citations

Electrostatic control of GTP and GDP binding in the oncoprotein p21ras

1996 • 55 citations

Self-Consistent, Free Energy Based Approximation To Calculate pH Dependent Electrostatic Effects in Proteins

1996 • 55 citations

Continuum and Dipole-Lattice Models of Solvation

1997 • 54 citations

Molecular Dynamic Simulation of Immobilized Artificial Membranes

1995 • 47 citations

Boundary conditions for- single-ion diffusion

1996 • 42 citations

Control of reduction potential by protein matrix: lesson from a spherical protein model

1997 • 40 citations

A stringent test of the cavity concept in continuum dielectrics

1997 • 37 citations

Are unit charges always negligible?

1997 • 36 citations

Molecular dynamics/free energy study of a protein in solution with all degrees of freedom and long-range Coulomb interactions

1995 • 36 citations

Ewald summation versus direct summation of shifted-force potentials for the calculation of electrostatic interactions in solids: A quantitative study

1997 • 32 citations

Computational, pulse-radiolytic, and structural investigations of lysine-136 and its role in the electrostatic triad of human C u,Z n superoxide dismutase

1997 • 31 citations

Electrostatic modulation of electron transfer in the active site of heme peroxidases

1997 • 26 citations

Evaluations of reduction potential data in relation to coupling, kinetics and function

1997 • 26 citations

The static dielectric constant of the soft sticky dipole model of liquid water: Monte Carlo simulation

1996 • 25 citations

Binding of Azide to Human Carbonic Anhydrase II: The Role Electrostatic Complementarity Plays in Selecting the Preferred Resonance Structure of Azide

1996 • 24 citations

Effective Methods for Estimation of Binding Energies in Computer‐Aided Drug Design

1994 • 23 citations

Self-consistent field approach to protein structure and stability. i: pH dependenceof electrostatic contribution

1997 • 22 citations

Generalized linear response approximation in discrete methods

1997 • 19 citations

Calculations of the electrostatic free energy contributions to the binding free energy of sulfonamides to carbonic anhydrase

1996 • 18 citations

The Contribution of Electrostatic and van der Waals Interactions to the Stereospecificity of the Reaction Catalyzed by Lactate Dehydrogenase

1997 • 14 citations

An efficient simulation technique for electrostatic free energies with applications to azurin

1995 • 13 citations

Assessment of the Langevin dipoles solvation model for Hartree-Fock wavefunctions

1996 • 11 citations

Quantum Mechanical Models for Reactions in Solution

2002 • 7 citations

Electrostatic Basis of Enzyme Catalysis

2002 • 5 citations