Multiple time step diffusive Langevin dynamics for proteins

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

Reversible multiple time scale molecular dynamics

1992 • 3,392 citations

Brownian dynamics with hydrodynamic interactions

1978 • 2,414 citations

Algorithms for macromolecular dynamics and constraint dynamics

1977 • 1,704 citations

Accessible surface areas as a measure of the thermodynamic parameters of hydration of peptides.

1987 • 737 citations

Statistical Field Theory

1989 • 643 citations

Calculating total electrostatic energies with the nonlinear Poisson-Boltzmann equation

1990 • 549 citations

Atomic solvation parameters applied to molecular dynamics of proteins in solution

1992 • 527 citations

Structure of bovine pancreatic trypsin inhibitor

1984 • 470 citations

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

1995 • 435 citations

Fluctuation and Cross-correlation Analysis of Protein Motions Observed in Nanosecond Molecular Dynamics Simulations

1995 • 414 citations

The effects of solvent on the conformation and the collective motions of protein: Normal mode analysis and molecular dynamics simulations of melittin in water and in vacuum

1991 • 387 citations

Protein dynamics: comparison of simulations with inelastic neutron scattering experiments

1991 • 338 citations

A Multiple-Time-Step Molecular Dynamics Algorithm for Macromolecules

1994 • 289 citations

Conformational equilibrium in the alanine dipeptide in the gas phase and aqueous solution: a comparison of theoretical results

1992 • 200 citations

Diffusion–collision model for protein folding

1979 • 183 citations

Microfolding: Conformational probability map for the alanine dipeptide in water from molecular dynamics simulations

1988 • 163 citations

Harmonic and anharmonic aspects in the dynamics of BPTI: A normal mode analysis and principal component analysis

1994 • 129 citations

Langevin modes of macromolecules: Applications to crambin and DNA hexamers

1990 • 119 citations

Complete Sets and Redundancies among Small Vibrational Coordinates

1949 • 73 citations

Simulations of Macromolecules by Multiple Time-Step Methods

1995 • 71 citations

Internal Mobility of the Basic Pancreatic Trypsin Inhibitor in Solution: A Comparison of NMR Spin Relaxation Measurements and Molecular Dynamics Simulations

1995 • 71 citations

Electrostatic and hydrodynamic orientational steering effects in enzyme-substrate association

1995 • 57 citations

Structure and internal dynamics of the bovine pancreatic trypsin inhibitor in aqueous solution from long‐time molecular dynamics simulations

1995 • 45 citations

Long‐time overdamped Langevin dynamics of molecular chains

1994 • 37 citations

Computer simulation of antibody binding specificity

1993 • 32 citations

Highly constrained multiple-copy refinement of protein crystal structures

1997 • 32 citations

Potentials of mean force for biomolecular simulations: Theory and test on alanine dipeptide

1996 • 27 citations

Simulations of the thermodynamic properties of a short polyalanine peptide using potentials of mean force

1997 • 9 citations

Cryogenic mounting, archiving and transportation of biological macromolecular crystals

1996 • 7 citations

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