Constant temperature simulations using the Langevin equation with velocity Verlet integration

Molecular dynamics with coupling to an external bath

Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren et al. · The Journal of Chemical Physics · 1984 · 31K citations · Full text

Natural Sciences, Chemistry, Physics +17

AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules

David A. Pearlman, David A. Case, James W. Caldwell et al. · Computer Physics Communications · 1995 · 3.1K citations

Natural Sciences, Chemistry, Physics +17

Molecular-dynamics study of a three-dimensional one-component model for distortive phase transitions

T. Schneider, E. Stoll · Physical review. B, Condensed matter · 1978 · 1.6K citations

Natural Sciences, Physics, Condensed Matter Physics +16

A Leap-frog Algorithm for Stochastic Dynamics

Wilfred F. van Gunsteren, H. J. C. Berendsen · Molecular Simulation · 1988 · 1.5K citations

Natural Sciences, Computer Science, Physics +11

Langevin dynamics of peptides: The frictional dependence of isomerization rates of <i>N</i>‐acetylalanyl‐<i>N</i>′‐methylamide

Richard J. Loncharich, Bernard R. Brooks, Richard W. Pastor · Biopolymers · 1992 · 1.2K citations

Natural Sciences, Chemistry, Physics +17