Publication on SAMPL5 host-guest blinded challenge
Post date: Aug 24, 2016 7:50:48 PM
Our contribution to the SAMPL5 blinded challenge is now described in a paper to appear in the Journal of Computer Aided Molecular Design:
Rajat Kumar Pal, Kamran Haider, Divya Kaur, William Flynn, Junchao Xia, Ronald M Levy, Tetiana Taran,* Lauren Wickstrom, Tom Kurtzman, Emilio Gallicchio. A Combined Treatment of Hydration and Dynamical Effects for the Modeling of Host-Guest Binding Thermodynamics: The SAMPL5 Blinded Challenge. J. Comp. Aided. Mol. Des. 2016. pdf of submitted manuscript *Undergraduate student.
The computational work has been performed on WEB computational grid at Brooklyn College maintained by the ITS office at Brooklyn College, and on the NSF XSEDE SuperMIC cluster at LSU. Thanks!
Support from the National Science Foundation is gratefully acknowledged