Macromodel—an integrated software system for modeling organic and bioorganic molecules using molecular mechanics

A Simplex Method for Function Minimization

1965 • 27,535 citations

van der Waals Volumes and Radii

1964 • 18,329 citations

Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules

1967 • 8,657 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

The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

1988 • 4,676 citations

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

1984 • 4,553 citations

Conformational analysis. 130. MM2. A hydrocarbon force field utilizing V1 and V2 torsional terms

1977 • 3,502 citations

An all atom force field for simulations of proteins and nucleic acids

1986 • 3,388 citations

Contact Electron-Spin Coupling of Nuclear Magnetic Moments

1959 • 2,920 citations

A solution for the best rotation to relate two sets of vectors

1976 • 2,909 citations

Solvent-Accessible Surfaces of Proteins and Nucleic Acids

1983 • 2,685 citations

AREAS, VOLUMES, PACKING, AND PROTEIN STRUCTURE

1977 • 2,631 citations

The relationship between proton-proton NMR coupling constants and substituent electronegativities—I

1980 • 2,006 citations

The Cambridge Crystallographic Data Centre: computer-based search, retrieval, analysis and display of information

1979 • 1,145 citations

A discussion of the solution for the best rotation to relate two sets of vectors

1978 • 1,088 citations

An internal-coordinate Monte Carlo method for searching conformational space

1989 • 1,067 citations

Linear and nonlinear programming

1999 • 923 citations

An efficient newton‐like method for molecular mechanics energy minimization of large molecules

1987 • 865 citations

Note sur la convergence de méthodes de directions conjuguées

1969 • 834 citations

Method for estimating the configurational entropy of macromolecules

1981 • 831 citations

Elementary Numerical Analysis

1971 • 423 citations

A rapid approximation to the solvent accessible surface areas of atoms

1988 • 301 citations

Multiple time-step methods in molecular dynamics

1978 • 209 citations

The multiple minimum problem in molecular modeling. Tree searching internal coordinate conformational space

1988 • 207 citations

Optimal conditioning of self-scaling variable Metric algorithms

1976 • 194 citations

Free energy determination of polypeptide conformations generated by molecular dynamics

1984 • 116 citations

A simple method for the representation, quantification, and comparison of the volumes and shapes of chemical compounds

1986 • 111 citations

A reparameterization of empirical hydrocarbon force field MM2 for improved performance in torsional energy surface calculations

1983 • 91 citations

Van der Waals Surfaces in Molecular Modeling: Implementation with Real-Time Computer Graphics

1983 • 89 citations

Computer graphics in real‐time docking with energy calculation and minimization

1985 • 81 citations

The electronic spectra of unsaturated hydrocarbons a VESCF-CI treatment

1967 • 71 citations

Organic Quantum Chemistry. IX. The Ultraviolet Spectra of Unsaturated Hydrocarbons. Woodward's Rules^1,2

1965 • 62 citations

Techniques for perception by a computer of synthetically significant structural features in complex molecules

1972 • 40 citations

Computer-Generated Space-Filling Molecular Models

1978 • 38 citations

Generation and comparison of space-filling molecular models

1983 • 32 citations

The use of constraints in the evaluation of molecular strain energies specified by empirical valence-force potentials

1973 • 31 citations

Utah5, a versatile programme package for the calculation of molecular properties by force field methods

1977 • 27 citations

A self correcting conjugate gradient algorithm

1978 • 12 citations