Dear AMBER users,
The tutorial of APR (attach-pull-release) approach is available on the
Amber website now:
http://ambermd.org/tutorials/advanced/tutorial29/
APR is a pulling approach developed to compute binding affinity and
binding enthalpy of molecular and biomolecular systems. Moderate to strong
correlations have been obtained between computed and measured binding
thermodynamics of cucurbit[7]uril (CB7), β-cyclodextrin (β-CD), octa acid
(OA) and tetra-endo-methyl octa-acid (TEMOA) with their guest molecules.
See references
http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00405
and
http://link.springer.com/article/10.1007/s10822-016-9970-8
Please let us know if you have any questions about this tutorial or the APR
method.
Best Regards,
Jane
--
Dr. Jane Yin
Postdoctoral Researcher
3117 Gilson Lab Office
Skaggs School of Pharmacy and
Pharmaceutical Sciences, UCSD
9500 Gilman Dr., La Jolla, CA 92093-0736
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Received on Thu Jan 19 2017 - 11:00:03 PST
