Implicit Ligand Theory: Rigorous Binding Free Energies from Molecular Docking
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Data and software are provided below to perform free energy calculations based on implicit ligand theory for the CB[7] host-guest model system.
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Source and Data
Source code used to produce result and data from the J. Chem. Phys. publication.
Accepted
Aug 28, 2012

Upon acceptance of the publication.  View License

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PLEASE CITE THESE PAPERS

Implicit Ligand Theory: Rigorous Binding Free Energies and Thermodynamic Expectations from Molecular Docking, Journal of Chemical Physics, Accepted. (2012)


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Last updated
Aug 29, 2012
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David Minh

SimTK is maintained through Grant R01GM124443 01A1 from the National Institutes of Health (NIH). It was initially developed as part of the Simbios project funded by the NIH as part of the NIH Roadmap for Medical Research, Grant U54 GM072970.

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