Multiple-Start Monte Carlo Docking of Flexible Ligands

Optimization by Simulated Annealing

1983 • 42,775 citations

Equation of State Calculations by Fast Computing Machines

1953 • 34,935 citations

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

1977 • 8,627 citations

The interpretation of protein structures: Estimation of static accessibility

1971 • 5,771 citations

Semianalytical treatment of solvation for molecular mechanics and dynamics

1990 • 3,585 citations

Solvent-Accessible Surfaces of Proteins and Nucleic Acids

1983 • 2,685 citations

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

1985 • 2,597 citations

Analytical molecular surface calculation

1983 • 2,454 citations

A geometric approach to macromolecule-ligand interactions

1982 • 2,146 citations

Solvation energy in protein folding and binding

1986 • 1,853 citations

Automated docking of substrates to proteins by simulated annealing

1990 • 1,193 citations

Systematic analysis of structural data as a research technique in organic chemistry

1983 • 1,035 citations

The computer program LUDI: A new method for the de novo design of enzyme inhibitors

1992 • 821 citations

Crystal structures of Escherichia coli and Lactobacillus casei dihydrofolate reductase refined at 1.7 A resolution. I. General features and binding of methotrexate.

1982 • 737 citations

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

1974 • 662 citations

Atomic solvation parameters applied to molecular dynamics of proteins in solution

1992 • 527 citations

Consistent force field studies of intermolecular forces in hydrogen-bonded crystals. 1. Carboxylic acids, amides, and the C:O.cntdot..cntdot..cntdot.H- hydrogen bonds

1979 • 504 citations

Consistent force field studies of intermolecular forces in hydrogen-bonded crystals. 2. A benchmark for the objective comparison of alternative force fields

1979 • 470 citations

LUDI: rule-based automatic design of new substituents for enzyme inhibitor leads

1992 • 450 citations

“Soft docking”: Matching of molecular surface cubes

1991 • 402 citations

Using shape complementarity as an initial screen in designing ligands for a receptor binding site of known three-dimensional structure

1988 • 396 citations

Protein docking and complementarity

1991 • 297 citations

Energetics of charge–charge interactions in proteins

1988 • 279 citations

Docking flexible ligands to macromolecular receptors by molecular shape

1986 • 241 citations

Computer design of bioactive molecules: A method for receptor‐based de novo ligand design

1991 • 225 citations

A multiple‐start Monte Carlo docking method

1992 • 216 citations

Shape complementarity at the hemoglobin α₁β₁ subunit interface

1986 • 206 citations

Consistent force field studies of intermolecular forces in hydrogen-bonded crystals. 3. The C:O.cntdot..cntdot..cntdot.H-O hydrogen bond and the analysis of the energetics and packing of carboxylic acids

1979 • 203 citations

Structure of the complex of Streptomyces griseus protease B and the third domain of the turkey ovomucoid inhibitor at 1.8-.ANG. resolution

1983 • 193 citations

A molecular dynamics study of the C-terminal fragment of the ribosomal protein

1985 • 148 citations

Refined crystal structure of type III chloramphenicol acetyltransferase at 1·75 Å resolution

1990 • 140 citations

Docking by least-squares fitting of molecular surface patterns

1992 • 96 citations

Monte Carlo docking of oligopeptides to proteins

1992 • 86 citations