Journal of Chemical Physics (2012)
License: Source and Data
A reference, not a general-purpose tool, for researchers interested in performing implicit ligand theory calculations.
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.
Downloads
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.
See all Downloads