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- January 3, 2020.
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- Version 1 (October 7, 2019 - 15:43).
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The copyright holder for this preprint is the author/funder, who has granted bioRxiv a license to display the preprint in perpetuity. It is made available under a CC-BY 4.0 International license.
Author Information
- Andrea Rizzi1,2,*,
- Travis Jensen3,
- David R. Slochower4,
- Matteo Aldeghi5,
- Vytautas Gapsys5,
- Dimitris Ntekoumes6,
- Stefano Bosisio7,
- Michail Papadourakis7,
- Niel M. Henriksen4,8,
- Bert L. de Groot5,
- Zoe Cournia6,
- Alex Dickson9,10,
- Julien Michel7,
- Michael K. Gilson4,
- Michael R. Shirts3,
- David L. Mobley11,* and
- John D. Chodera1,*
- 1Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY 10065
- 2Tri-Institutional Training Program in Computational Biology and Medicine, New York, NY 10065
- 3Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, CO 80309
- 4Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA 92093, USA
- 5Max Planck Institute for Biophysical Chemistry, Computational Biomolecular Dynamics Group, Göttingen, Germany
- 6Biomedical Research Foundation, Academy of Athens, 4 Soranou Ephessiou, 11527 Athens, Greece
- 7EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, UK
- 8Atomwise, 717 Market St Suite 800, San Francisco, CA 94103
- 9Department of Biochemistry and Molecular Biology, Michigan State University, East Lansing, MI, USA
- 10Department of Computational Mathematics, Science and Engineering, Michigan State University, East Lansing, MI, USA
- 11Department of Pharmaceutical Sciences and Department of Chemistry, University of California, Irvine, California 92697, USA
- ↵*For correspondence:
andrea.rizzi{at}choderalab.org (AR); dmobley{at}uci.edu (DLM); john.chodera{at}choderalab.org (JDC)