Implicit Ligand Theory: Rigorous Binding Free Energies from Molecular Docking
Share 
Follow 
 
AboutDownloadsDocumentsForumsSource CodeIssues
Journal of Chemical Physics (2012)

A reference, not a general-purpose tool, for researchers interested in performing implicit ligand theory calculations.

Download Latest Releases
License: Source and Data

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.

111

downloads

1

forum posts

Last updated
Aug 29, 2012
Image not available
David Minh

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

People also viewed

Image not available
OpenMM
Image not available
MSM.m A mathematica package for Markov
State Models
Image not available
Ensemble Validation Tools
Image not available
Study the Dynamics
of S. mansoni DHFR
Image not available
STRUCTURAL INSIGHTS INTO
PRE-TRANSLOCATION...
Image not available
MSMBuilder
Image not available
Molmodel: SimTK
molecular modeling
API
Image not available
Gibbs sampling for
expanded ensembles
and replica...

See all

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.

Our Pledge and Your Responsibility

  About   Join
Version 4.2.2. Website design by Viewfarm. Icons created by SimTK team using art by GraphBerry from www.flaticon.com under a CC BY 3.0 license. Forked from FusionForge 6.0.5.
Feedback