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Paper on Host-Guest Binding Appears in the Journal of Computer Aided Molecular Design

posted Mar 6, 2015, 7:21 AM by Emilio Gallicchio
The paper reports the results of a classroom-based computational experiment to predict binding affinity experimental measurements for a novel octa-acid host.

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. (2015),