Mass and step length optimization for the calculation of equilibrium properties by molecular dynamics simulation

Comparison of simple potential functions for simulating liquid water

1983 • 37,746 citations

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

<scp>AMBER</scp>: Assisted model building with energy refinement. A general program for modeling molecules and their interactions

1981 • 1,120 citations

Free Energy Via Molecular Simulation: Applications to Chemical and Biomolecular Systems

1989 • 1,052 citations

Free energy calculations: a breakthrough for modeling organic chemistry in solution

1989 • 620 citations

Ligand-receptor interactions

1984 • 458 citations

Computer-Aided Molecular Design

1987 • 324 citations

Structural and energetic effects of truncating long ranged interactions in ionic and polar fluids

1985 • 295 citations

Thermodynamics of cavity formation in water. A molecular dynamics study

1982 • 247 citations

Mass tensor molecular dynamics

1975 • 128 citations

Thermodynamic cycle integration by computer simulation as a tool for obtaining free energy differences in molecular chemistry

1987 • 91 citations