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

Optimization by Simulated Annealing

1983 • 42,775 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

The protein data bank: A computer-based archival file for macromolecular structures

1977 • 8,627 citations

Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

1981 • 8,267 citations

Semianalytical treatment of solvation for molecular mechanics and dynamics

1990 • 3,585 citations

Volumen und Hydratationswärme der Ionen

1920 • 2,234 citations

Calculation of the electric potential in the active site cleft due to α-helix dipoles

1982 • 931 citations

Bone Cell Differentiation and Growth Factors

1983 • 877 citations

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

1996 • 853 citations

Calculation of the total electrostatic energy of a macromolecular system: Solvation energies, binding energies, and conformational analysis

1988 • 829 citations

An all-atom empirical energy function for the simulation of nucleic acids

1995 • 691 citations

A Comprehensive Analytical Treatment of Continuum Electrostatics

1996 • 552 citations

"New View" of Protein Folding Reconciled with the Old Through Multiple Unfolding Simulations

1997 • 514 citations

Two Crystal Structures of the B1 Immunoglobulin-Binding Domain of Streptococcal Protein G and Comparison with NMR

1994 • 409 citations

Atomic and Macroscopic Reaction Rates of a Surface-Catalyzed Reaction

1997 • 376 citations

Surface concentrations and residence times of intermediates on samarium oxide during the oxidative coupling of methane

1990 • 281 citations

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

1997 • 213 citations

Simulations of peptide conformational dynamics and thermodynamics

1993 • 212 citations

Molecular picture of folding of a small α/β protein

1998 • 148 citations

Analytical derivatives for molecular solutes. I. Hartree–Fock energy first derivatives with respect to external parameters in the polarizable continuum model

1994 • 133 citations

The inclusion of electrostatic hydration energies in molecular mechanics calculations

1991 • 113 citations

Molecular dynamics simulation with a continuum electrostatic model of the solvent

1995 • 97 citations

Conformational sampling with Poisson-Boltzmann forces and a stochastic dynamics/Monte Carlo method: Application to alanine dipeptide

1997 • 48 citations

On the exchange potential

1964 • 26 citations

2a,8a,8b,8c-Tetrahydropentaleno[6,1,2-aji]azulene

1976 • 6 citations