Computational screening of combinatorial libraries

<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations

1983 • 14,615 citations

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

1985 • 2,597 citations

Free energy calculations: Applications to chemical and biochemical phenomena

1993 • 2,045 citations

Zinc Finger-DNA Recognition: Crystal Structure of a Zif268-DNA Complex at 2.1 Å

1991 • 2,034 citations

Estimation of effective interresidue contact energies from protein crystal structures: quasi-chemical approximation

1985 • 1,570 citations

Applications of Combinatorial Technologies to Drug Discovery. 1. Background and Peptide Combinatorial Libraries

1994 • 1,130 citations

Applications of Combinatorial Technologies to Drug Discovery. 2. Combinatorial Organic Synthesis, Library Screening Strategies, and Future Directions

1994 • 1,126 citations

The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure

1994 • 975 citations

Structure-Based Strategies for Drug Design and Discovery

1992 • 972 citations

Functionality maps of binding sites: A multiple copy simultaneous search method

1991 • 535 citations

Enhanced sampling in molecular dynamics: use of the time-dependent Hartree approximation for a simulation of carbon monoxide diffusion through myoglobin

1990 • 509 citations

On the attribution of binding energy in antigen-antibody complexes McPC 603, D1.3, and HyHEL-5

1989 • 367 citations

New hydrogen-bond potentials for use in determining energetically favorable binding sites on molecules of known structure

1989 • 319 citations

Conformations of folded proteins in restricted spaces

1990 • 231 citations

Criteria that discriminate between native proteins and incorrectly folded models

1988 • 197 citations

Modeling side chains in peptides and proteins: Application of the locally enhanced sampling and the simulated annealing methods to find minimum energy conformations

1991 • 184 citations

A model for the tertiary structure of the 28 residue DNA-binding motif (‘zinc finger’) common to many eukaryotic transcriptional regulatory proteins

1988 • 159 citations

Effect of Conformational Flexibility and Solvation on Receptor-Ligand Binding Free Energies

1994 • 150 citations

Can the stability of protein mutants be predicted by free energy calculations?

1993 • 87 citations

Computing the Structure of Bound Peptides

1993 • 65 citations

Energy equipartitioning in the classical time-dependent Hartree approximation

1991 • 58 citations

Multiple copy sampling in protein loop modeling: Computational efficiency and sensitivity to dihedral angle perturbations

1994 • 51 citations

Locally enhanced sampling in free energy calculations: Application of mean field approximation to accurate calculation of free energy differences

1992 • 47 citations

Accuracy and reliability of the scaling-relaxation method for loop closure: An evaluation based on extensive and multiple copy conformational samplings

1996 • 41 citations

[23] Theoretical calculations of relative affinities of binding

1991 • 40 citations

Two-dimensional NMR studies of the zinc finger motif: solution structure and dynamics of mutant ZFY domains containing aromatic substitutions in the hydrophobic core

1992 • 27 citations

Multiple copy sampling: Rigid versus flexible protein

1994 • 27 citations

Structural determinants of Cys₂His₂ zinc fingers

1992 • 21 citations

Theoretical analysis of the multicopy sampling method in molecular modeling

1993 • 18 citations