Conformational Dynamics and Binding Free Energies of Inhibitors of BACE-1: From the Perspective of Protonation Equilibria

• M. Olivia Kim ,

  * E-mail: [email protected]

  Affiliation Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California, United States of America

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• Patrick G. Blachly,

  Affiliation Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California, United States of America

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• J. Andrew McCammon

  Affiliations Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California, United States of America, Department of Pharmacology, University of California San Diego, La Jolla, California, United States of America, Howard Hughes Medical Institute, University of California San Diego, La Jolla, California, United States of America, National Biomedical Computation Resource, University of California San Diego, La Jolla, California, United States of America

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