A molecular mechanics/grid method for evaluation of ligand–receptor interactions

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

1977 • 8,627 citations

Computer Simulation Using Particles

1988 • 5,374 citations

Numerical Recipes: The Art of Scientific Computing

1987 • 4,758 citations

A computational procedure for determining energetically favorable binding sites on biologically important macromolecules

1985 • 2,597 citations

Dynamics of Proteins and Nucleic Acids

1988 • 1,274 citations

Dynamics of Proteins and Nucleic Acids

1987 • 1,222 citations

Automated docking of substrates to proteins by simulated annealing

1990 • 1,193 citations

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

1981 • 1,120 citations

Automated docking with grid‐based energy evaluation

1992 • 911 citations

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

1988 • 829 citations

The geometry of the reactive site and of the peptide groups in trypsin, trypsinogen and its complexes with inhibitors

1983 • 580 citations

“Soft docking”: Matching of molecular surface cubes

1991 • 402 citations

Active site dynamics in protein molecules: A stochastic boundary molecular‐dynamics approach

1985 • 344 citations

Energetics of charge–charge interactions in proteins

1988 • 279 citations

An Effective Solvation Term Based on Atomic Occupancies for Use in Protein Simulations

1993 • 264 citations

The effects of truncating long‐range forces on protein dynamics

1989 • 243 citations

Cutoff size does strongly influence molecular dynamics results on solvated polypeptides

1992 • 225 citations

Molecular dynamics with stochastic boundary conditions

1982 • 198 citations

Comparative Studies on the Inhibition of Trypsin, Plasmin, and Thrombin by Derivatives of Benzylamine and Benzamidine

1968 • 133 citations

Computer simulation of a phospholipid monolayer-water system: The influence of long range forces on water structure and dynamics

1993 • 105 citations

Electronic effects in the interaction of para-substituted benzamidines with trypsin: the involvement of the .pi.-electronic density at the central atom of the substituent in binding

1977 • 29 citations