Reverse turns in blocked dipeptides are intrinsically unstable in water

Comparison of simple potential functions for simulating liquid water

William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura et al. · The Journal of Chemical Physics · 1983 · 42.1K citations

Natural Sciences, Chemistry, Physics +17

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

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

Loup Verlet · Physical Review · 1967 · 9.3K citations · Full text

Natural Sciences, Chemistry, Physics +14

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