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

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

1977 • 8,627 citations

A geometric approach to macromolecule-ligand interactions

1982 • 2,146 citations

ICM—A new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformation

1994 • 1,630 citations

Energy parameters in polypeptides. VII. Geometric parameters, partial atomic charges, nonbonded interactions, hydrogen bond interactions, and intrinsic torsional potentials for the naturally occurring amino acids

1975 • 1,532 citations

Automated docking of substrates to proteins by simulated annealing

1990 • 1,193 citations

Biased Probability Monte Carlo Conformational Searches and Electrostatic Calculations for Peptides and Proteins

1994 • 954 citations

Energy parameters in polypeptides. 9. Updating of geometrical parameters, nonbonded interactions, and hydrogen bond interactions for the naturally occurring amino acids

1983 • 947 citations

Three-dimensional structure of an antibody-antigen complex.

1987 • 615 citations

Structural Evidence for Induced Fit as a Mechanism for Antibody-Antigen Recognition

1992 • 519 citations

Real-space refinement of the structure of hen egg-white lysozyme

1974 • 516 citations

Structure of an antibody-antigen complex: crystal structure of the HyHEL-10 Fab-lysozyme complex.

1989 • 456 citations

Molecular docking using shape descriptors

1992 • 420 citations

“Soft docking”: Matching of molecular surface cubes

1991 • 402 citations

Protein docking and complementarity

1991 • 297 citations

Computer analysis of protein-protein interaction

1978 • 270 citations

Shape complementarity at the hemoglobin α₁β₁ subunit interface

1986 • 206 citations

Crystallographic refinement of the three-dimensional structure of the FabD1.3-lysozyme complex at 2.5-A resolution

1991 • 175 citations

New algorithm to model protein-protein recognition based on surface complementarity

1992 • 152 citations

Optimal protocol and trajectory visualization for conformational searches of peptides and proteins

1992 • 149 citations

Protein‐protein recognition analyzed by docking simulation

1991 • 147 citations

Docking by least-squares fitting of molecular surface patterns

1992 • 96 citations

A rapid method of calculating charge–charge interaction energies in proteins

1988 • 59 citations

Investigating protein-protein interaction surfaces using a reduced stereochemical and electrostatic model

1989 • 47 citations

[1] Modeling of antibody combining sites

1991 • 34 citations

Computer simulation of antibody binding specificity

1993 • 32 citations

Efficient parallelization of the energy, surface, and derivative calculations for internal coordinate mechanics

1994 • 13 citations