About the Authors

Jacob D. Durrant

jdurrant@ucsd.edu

Affiliation Biomedical Sciences Program, University of California San Diego, La Jolla, California, United States of America

Rommie E. Amaro

Affiliation Department of Chemistry & Biochemistry, NSF Center for Theoretical Biological Physics, National Biomedical Computation Resource, University of California San Diego, La Jolla, California, United States of America

Lei Xie

Affiliation San Diego Supercomputer Center and Department of Pharmacology, University of California San Diego, La Jolla, California, United States of America

Michael D. Urbaniak

Affiliation Division of Biological Chemistry and Drug Discovery, College of Life Sciences, University of Dundee, Dundee, United Kingdom

Michael A. J. Ferguson

Affiliation Division of Biological Chemistry and Drug Discovery, College of Life Sciences, University of Dundee, Dundee, United Kingdom

Antti Haapalainen

Affiliation Biocenter Oulu and Department of Biochemistry, University of Oulu, Oulu, Finland

Zhijun Chen

Affiliation Biocenter Oulu and Department of Biochemistry, University of Oulu, Oulu, Finland

Anne Marie Di Guilmi

Affiliation Institut de Biologie Structurale CEA; CNRS UMR 5075; Université Joseph Fourier, Partnership for Structural Biology, Grenoble, France

Frank Wunder

Affiliation Lead Discovery Wuppertal, Bayer Schering Pharma AG, Wuppertal, Germany

Philip E. Bourne

Affiliation Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, California, United States of America

J. Andrew McCammon

Affiliations Department of Chemistry & Biochemistry, NSF Center for Theoretical Biological Physics, National Biomedical Computation Resource, University of California San Diego, La Jolla, California, United States of America, Skaggs School of Pharmacy and Pharmaceutical Sciences, 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

Competing Interests

The authors have declared that no competing interests exist.

Author Contributions

Conceived and designed the experiments: JDD REA LX MDU MAJF AH AMDG FW. Performed the experiments: JDD LX MDU AH ZC AMDG FW. Analyzed the data: JDD LX MDU AH ZC AMDG FW. Contributed reagents/materials/analysis tools: JDD LX MDU MAJF AH ZC AMDG FW PEB JAM. Wrote the paper: JDD REA LX MDU AH AMDG FW.