Vector and parallel algorithms for the molecular dynamics simulation of macromolecules on shared‐memory computers

Comparison of simple potential functions for simulating liquid water

1983 • 37,746 citations

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

1977 • 19,896 citations

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

1983 • 14,615 citations

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

1967 • 8,657 citations

Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations

1983 • 2,842 citations

Molecular mechanics. The MM3 force field for hydrocarbons. 1

1989 • 2,773 citations

Algorithms for macromolecular dynamics and constraint dynamics

1977 • 1,704 citations

Structure of Rhodopseudomonas sphaeroides R‐26 reaction center

1986 • 526 citations

Consistent force field studies of intermolecular forces in hydrogen-bonded crystals. 2. A benchmark for the objective comparison of alternative force fields

1979 • 470 citations

Parallel Computers and Molecular Simulation

1987 • 120 citations

On searching neighbors in computer simulations of macromolecular systems

1984 • 68 citations

Multi-colour algorithms in molecular simulation: vectorisation and parallelisation of internal forces and constraints

1991 • 51 citations

Calculations of a list of neighbors in Molecular Dynamics simulations

1989 • 35 citations

A parallel molecular dynamics strategy

1985 • 31 citations

Parallelization of a molecular dynamics non-bonded force algorithm for MIMD architecture

1990 • 19 citations

Macromolecular dynamics on a shared‐memory multiprocessor

1991 • 13 citations