Implicit Ligand Theory: Rigorous Binding Free Energies from Molecular Docking
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Instructions and Details

1. Download and unzip CB[7]_iL_setup.zip into a directory called CB[7]. This will contain the scripts that I used to conduct the calculations. To reproduce the results with the same code, you will also need NAMD, Mining Minima, UHBD, and MATLAB. Optionally, 2. Download and unzip imLig_min_HREX_data.zip within the CB[7] directory. 3. Download the data for each ligand and unzip them within the CB[7]/imLig_HREX directory.

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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