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Journal of Chemical Physics (2012)

A reference, not a general-purpose tool, for researchers interested in performing implicit ligand theory calculations.

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In this study, a theoretical foundation was derived for molecular docking. Binding free energy calculations based on this theory showed good agreement with previous free energy calculations and experimental results.

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Source code used to perform calculations in the paper, and the published results. It is intended as a reference, not a general-purpose tool, for researchers interested in performing implicit ligand theory calculations.

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