1. Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602-2525, School of Chemistry and Chemical Engineering, Guangxi Normal University, Guilin, Guangxi 541004, People's Republic of China, Drug Design & Discovery Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Shanghai Institutes for Biological Sciences, Chinese Academy of Sciences, Shanghai 201203, People's Republic of China, and Guilin Normal College, Guilin, Guangxi 541004, People's Republic...