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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CB7_iL_setup.zip
Aug 28, 2012
29 MB
Linux
Source code
Scripts to run calculations

AD3.zip
Aug 29, 2012
241 MB
Any
Data/images/video
Ligand AD3

B02.zip
Aug 29, 2012
232 MB
Any
Data/images/video
Ligand B02

B05.zip
Aug 29, 2012
252 MB
Any
Data/images/video
Ligand B05

imLig_min_HREX
Aug 28, 2012
470 MB
Any
Data/images/video
Hamiltonian replica exchange binding PMFs to the minimized receptor structure

AD1.zip
Aug 28, 2012
217 MB
Any
Data/images/video
Ligand AD1

AD2.zip
Aug 28, 2012
227 MB
Any
Data/images/video
Ligand AD2

AD4.zip
Aug 28, 2012
270 MB
Any
Data/images/video
Ligand AD4

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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