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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.
Downloads instructions and details
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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Aug 28, 2012
29 MB
Linux
Source code
Scripts to run calculations

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

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

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

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

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

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

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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