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

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The Protein Data Bank

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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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Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

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A new force field for molecular mechanical simulation of nucleic acids and proteins

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