Molecular dynamics simulation of the structure and dynamics of a dodecylphosphocholine micelle in aqueous solution

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 · 41.1K citations

Engineering, Liquid-liquid Flow, Fluid Mechanics +18

Canonical dynamics: Equilibrium phase-space distributions

William G. Hoover · Physical review. A, General physics · 1985 · 22.7K citations

Engineering, Molecular Thermodynamics, Physics +13

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

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Numerical Analysis, Cartesian Equations, Engineering +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

Engineering, Molecular Biology, Empirical Energy Function +21

Solid C60: a new form of carbon

Wolfgang Krätschmer, Lowell D. Lamb, K. Fostiropoulos et al. · Nature · 1990 · 7.6K citations

Materials Science, Carbonization, Engineering +4