Paper on Classroom Binding Experiment Accepted for Publication in JCAMD

Post date: Sep 5, 2014 3:32:32 PM

In the Spring of 2013 the students of the graduate class of Statistical Thermodynamics at the Department of Chemistry at Rutgers University participated in the SAMPL4 host-guest affinity prediction blind challenge. The student predictions were judged as some of the best among SAMPL4 participants from all over the world.

The challenge consisted of predicting by computational means experimental binding affinities measured by the Gibb lab of a series of guest molecules to an octa-acid host. Students employed the BEDAM model developed by the instructors (Emilio Gallicchio and Ronald Levy). The computational predictions were obtained without prior knowledge of the experimental results.

Octa-acid cavitand

Temporary Citation:

Emilio Gallicchio, Haoyuan Chen, He Chen, Michael Fitzgerald, Yang Gao, Peng He, Malathi Kalyanikar, Chuan Kao, Beidi Lu, Yijie Niu, Manasi Pethe, Jie Zhu and Ronald M Levy. BEDAM Binding Free Energy Predictions for the SAMPL4 Octa-Acid Host Challenge. J. Comp. Aided Mol. Des. (2014), in press.

Here is the pdf