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The SAMPL6 SAMPLing challenge: Assessing the reliability and efficiency of binding free energy calculations
View ORCID ProfileAndrea Rizzi, Travis Jensen, View ORCID ProfileDavid R. Slochower, View ORCID ProfileMatteo Aldeghi, View ORCID ProfileVytautas Gapsys, Dimitris Ntekoumes, Stefano Bosisio, Michail Papadourakis, View ORCID ProfileNiel M. Henriksen, View ORCID ProfileBert L. de Groot, View ORCID ProfileZoe Cournia, View ORCID ProfileAlex Dickson, View ORCID ProfileJulien Michel, View ORCID ProfileMichael K. Gilson, View ORCID ProfileMichael R. Shirts, View ORCID ProfileDavid L. Mobley, View ORCID ProfileJohn D. Chodera
doi: https://doi.org/10.1101/795005
Andrea Rizzi
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
Travis Jensen
3Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, CO 80309
David R. Slochower
4Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA 92093, USA
Matteo Aldeghi
5Max Planck Institute for Biophysical Chemistry, Computational Biomolecular Dynamics Group, Göttingen, Germany
Vytautas Gapsys
5Max Planck Institute for Biophysical Chemistry, Computational Biomolecular Dynamics Group, Göttingen, Germany
Dimitris Ntekoumes
6Biomedical Research Foundation, Academy of Athens, 4 Soranou Ephessiou, 11527 Athens, Greece
Stefano Bosisio
7EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, UK
Michail Papadourakis
7EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, UK
Niel M. Henriksen
4Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA 92093, USA
8Atomwise, 717 Market St Suite 800, San Francisco, CA 94103
Bert L. de Groot
5Max Planck Institute for Biophysical Chemistry, Computational Biomolecular Dynamics Group, Göttingen, Germany
Zoe Cournia
6Biomedical Research Foundation, Academy of Athens, 4 Soranou Ephessiou, 11527 Athens, Greece
Alex Dickson
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
Julien Michel
7EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, UK
Michael K. Gilson
4Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA 92093, USA
Michael R. Shirts
3Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, CO 80309
David L. Mobley
11Department of Pharmaceutical Sciences and Department of Chemistry, University of California, Irvine, California 92697, USA
John D. Chodera
1Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY 10065
Posted January 03, 2020.
The SAMPL6 SAMPLing challenge: Assessing the reliability and efficiency of binding free energy calculations
Andrea Rizzi, Travis Jensen, David R. Slochower, Matteo Aldeghi, Vytautas Gapsys, Dimitris Ntekoumes, Stefano Bosisio, Michail Papadourakis, Niel M. Henriksen, Bert L. de Groot, Zoe Cournia, Alex Dickson, Julien Michel, Michael K. Gilson, Michael R. Shirts, David L. Mobley, John D. Chodera
bioRxiv 795005; doi: https://doi.org/10.1101/795005
The SAMPL6 SAMPLing challenge: Assessing the reliability and efficiency of binding free energy calculations
Andrea Rizzi, Travis Jensen, David R. Slochower, Matteo Aldeghi, Vytautas Gapsys, Dimitris Ntekoumes, Stefano Bosisio, Michail Papadourakis, Niel M. Henriksen, Bert L. de Groot, Zoe Cournia, Alex Dickson, Julien Michel, Michael K. Gilson, Michael R. Shirts, David L. Mobley, John D. Chodera
bioRxiv 795005; doi: https://doi.org/10.1101/795005
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