1. Departments of Chemistry & Biochemistry and Pharmacology and NSF Center for Theoretical Biological Physics, University of California—San Diego, La Jolla, California 92093, Department of Chemistry, Hamilton College, Clinton, New York, 13323, Department of Pharmaceutical Sciences and Computer Science, University of California—Irvine, Irvine, California 92697, National Biomedical Computation Resource, University of California—San Diego, La Jolla, California 92093, and Howard Hughes Medical Institute,...