Presto(protein engineering simulator): A vectorized molecular mechanics program for biopolymers

Molecular dynamics with coupling to an external bath

1984 • 27,984 citations

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

1977 • 19,896 citations

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

1967 • 8,657 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

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

1986 • 3,388 citations

Algorithms for macromolecular dynamics and constraint dynamics

1977 • 1,704 citations

Restart procedures for the conjugate gradient method

1977 • 1,684 citations

Calculation of protein conformations by proton-proton distance constraints

1985 • 564 citations

Determination of three-dimensional structures of proteins by simulated annealing with interproton distance restraints. Application to crambin, potato carboxypeptidase inhibitor and barley serine proteinase inhibitor 2

1988 • 537 citations

Actin: protein structure and filament dynamics.

1991 • 309 citations

Application of molecular dynamics with interproton distance restraints to three-dimensional protein structure determination

1986 • 252 citations

The three-dimensional structure of α1-purothionin in solution: combined use of nuclear magnetic resonance, distance geometry and restrained molecular dynamics

1986 • 250 citations

Free energy perturbation calculations on binding and catalysis after mutating Asn 155 in subtilisin

1987 • 221 citations

The role of computer simulation techniques in protein engineering

1988 • 110 citations

Vectorizing a general purpose molecular dynamics simulation program

1986 • 104 citations

ARGOS, a vectorized general molecular dynamics program

1990 • 68 citations

Solution of a Protein Crystal Structure with a Model Obtained from NMR Interproton Distance Restraints

1987 • 64 citations

Performance of various computers using standard linear equations software in a FORTRAN environment

1988 • 57 citations

Spatially constrained minimization of macromolecules

1986 • 50 citations

Hydration free energy calculations by the acceptance ratio method

1990 • 24 citations

Molecular dynamics with constraints

1981 • 15 citations

Implementation of a macromolecular mechanics program on a cyber 205 supercomputer

1986 • 9 citations

Three-Dimensional Structure of an α-Amylase Inhibitor HAIM as Determined by Nuclear Magnetic Resonance Methods

1990 • 9 citations

Vector optimization of amber 3.0 on the NEC SX-2/400 supercomputer

1991 • 1 citations