Derivation and testing of explicit equations of motion for polymers described by internal coordinates

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

Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen · Journal of Computational Physics · 1977 · 21.5K citations

Natural Sciences, Chemistry, Physics +11

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

Bernard R. Brooks, Robert E. Bruccoleri, Barry D. Olafson et al. · Journal of Computational Chemistry · 1983 · 14.9K citations

Natural Sciences, Chemistry, Biomolecular Modeling +13

Algorithms for macromolecular dynamics and constraint dynamics

Wilfred F. van Gunsteren, Herman J. C. Berendsen · Molecular Physics · 1977 · 1.7K citations

Natural Sciences, Biophysics, Chemistry +17

Energy parameters in polypeptides. VII. Geometric parameters, partial atomic charges, nonbonded interactions, hydrogen bond interactions, and intrinsic torsional potentials for the naturally occurring amino acids

Frank A. Momany, R. F. McGuire, Antony W. Burgess et al. · The Journal of Physical Chemistry · 1975 · 1.5K citations

Life Sciences, Biochemistry, Chemistry +16

<i>Dynamics of Proteins and Nucleic Acids</i>

J. Andrew McCammon, Stephen C. Harvey, Peter G. Wolynes · Physics Today · 1988 · 1.3K citations

Natural Sciences, Biochemistry, Biophysics +17