Recent advances in structure-based ligand design using molecular dynamics and Monte Carlo methods.

Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen

1997 • 6,184 citations

A geometric approach to macromolecule-ligand interactions

1982 • 2,146 citations

Free energy calculations: Applications to chemical and biochemical phenomena

1993 • 2,045 citations

Structure-Based Molecular Design

1994 • 323 citations

On the Validity of Electrostatic Linear Response in Polar Solvents

1996 • 279 citations

VALIDATE: A New Method for the Receptor-Based Prediction of Binding Affinities of Novel Ligands

1996 • 233 citations

Binding Affinities for Sulfonamide Inhibitors with Human Thrombin Using Monte Carlo Simulations with a Linear Response Method

1997 • 161 citations

Cyclic HIV-1 Protease Inhibitors Derived from Mannitol: Synthesis, Inhibitory Potencies, and Computational Predictions of Binding Affinities

1997 • 160 citations

Calculation of absolute binding free energies for charged ligands and effects of long-range electrostatic interactions

1996 • 153 citations

Three-dimensional QSAR of human immunodeficiency virus (I) protease inhibitors. 1. A CoMFA study employing experimentally-determined alignment rules

1993 • 148 citations

Similarity Searching in Files of Three-Dimensional Chemical Structures. Alignment of Molecular Electrostatic Potential Fields with a Genetic Algorithm

1996 • 72 citations

Simulated annealing on free energy surfaces by a combined molecular dynamics and Monte Carlo approach

1993 • 66 citations

Sugar Recognition by a Glucose/Galactose Receptor

1995 • 65 citations

Docking flexible molecules: A case study of three proteins

1995 • 59 citations

Exploring the energy landscapes of molecular recognition by a genetic algorithm: Analysis of the requirements for robust docking of HIV-1 protease and FKBP-12 complexes

1996 • 49 citations

The application of three approximate free energy calculations methods to structure based ligand design: trypsin and its complex with inhibitors.

1998 • 47 citations