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William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

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Comparison of simple potential functions for simulating liquid water

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Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems

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

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

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