Protein–protein docking with multiple residue conformations and residue substitutions

The interpretation of protein structures: Estimation of static accessibility

1971 • 5,771 citations

A new force field for molecular mechanical simulation of nucleic acids and proteins

1984 • 4,553 citations

A geometric approach to macromolecule-ligand interactions

1982 • 2,146 citations

The atomic structure of protein-protein recognition sites 1 1Edited by A. R. Fersht

1999 • 1,932 citations

Shape complementarity at protein–protein interfaces

1994 • 1,217 citations

DOCK 4.0: search strategies for automated molecular docking of flexible molecule databases.

2001 • 1,132 citations

Automated docking with grid‐based energy evaluation

1992 • 911 citations

Modelling protein docking using shape complementarity, electrostatics and biochemical information 1 1Edited by J. Thornton

1997 • 808 citations

Solvent accessible surface area and excluded volume in proteins

1984 • 667 citations

Additivity of mutational effects in proteins

1990 • 652 citations

Protein docking using spherical polar Fourier correlations

2000 • 539 citations

Calculation of electrostatic potentials in an enzyme active site

1987 • 449 citations

FlexE: efficient molecular docking considering protein structure variations

2001 • 430 citations

Molecular docking using shape descriptors

1992 • 420 citations

“Soft docking”: Matching of molecular surface cubes

1991 • 402 citations

Protein-protein recognition: Crystal structural analysis of a barnase-barstar complex at 2.0-.ANG. resolution

1994 • 359 citations

Rapid mapping of protein functional epitopes by combinatorial alanine scanning

2000 • 330 citations

Rational design of faster associating and tighter binding protein complexes.

2000 • 302 citations

Protein docking and complementarity

1991 • 297 citations

Flexible ligand docking using conformational ensembles

1998 • 293 citations

BiGGER: A new (soft) docking algorithm for predicting protein interactions

2000 • 290 citations

Use of pair potentials across protein interfaces in screening predicted docked complexes

1999 • 255 citations

Rapid refinement of protein interfaces incorporating solvation: application to the docking problem

1998 • 246 citations

Protein docking for low-resolution structures

1995 • 246 citations

A multiple‐start Monte Carlo docking method

1992 • 216 citations

Crystal and molecular structures of the complex of α-chymotrypsin with its inhibitor Turkey ovomucoid third domain at 1.8 Å resolution

1987 • 215 citations

Shape complementarity at the hemoglobin α₁β₁ subunit interface

1986 • 206 citations

Matching chemistry and shape in molecular docking

1993 • 205 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 systematic study of low-resolution recognition in protein–protein complexes

1999 • 181 citations

A simple method for the calculation of hydration enthalpies of polar molecules with arbitrary shapes

1987 • 175 citations

Binding of amino acid side-chains to S 1 cavities of serine proteinases 1 1Edited by R. Huber

1997 • 158 citations

Examination of shape complementarity in docking ofUnbound proteins

1999 • 152 citations

Protein‐protein recognition analyzed by docking simulation

1991 • 147 citations

A potent new mode of β-lactamase inhibition revealed by the 1.7 Å X-ray crystallographic structure of the TEM-1–BLIP complex

1996 • 132 citations

Detailed ab initio prediction of lysozyme–antibody complex with 1.6 Å accuracy

1994 • 132 citations

Scoring docked conformations generated by rigid-body protein-protein docking

2000 • 132 citations

Screening a peptidyl database for potential ligands to proteins with side-chain flexibility

1998 • 119 citations

Molecular Surface Complementarity at Protein-Protein Interfaces: The Critical Role Played by Surface Normals at Well Placed, Sparse, Points in Docking

1995 • 117 citations

Interscaffolding additivity: binding of P 1 variants of bovine pancreatic trypsin inhibitor to four serine proteases 1 1Edited by R. Huber

1999 • 114 citations

Predicting the reactivity of proteins from their sequence alone: Kazal family of protein inhibitors of serine proteinases

2001 • 101 citations

Prediction of protein complexes using empirical free energy functions

1996 • 98 citations

Dynamical View of the Positions of Key Side Chains in Protein-Protein Recognition

2001 • 91 citations

Contributions of Aspartate 49 and Phenylalanine 142 Residues of a Tight Binding Inhibitory Protein of β-Lactamases

1999 • 68 citations

Design, docking, and evaluation of multiple libraries against multiple targets

2001 • 59 citations

Predicting the structure of protein complexes: a step in the right direction

1996 • 51 citations

Design of Potent β-Lactamase Inhibitors by Phage Display of β-Lactamase Inhibitory Protein

2000 • 32 citations