|
|||||
|
|
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations |
|
| Authors: | Rizzi Andrea Jensen Travis Slochower David R Aldeghi Matteo Gapsys Vytautas Ntekoumes Dimitris Bosisio Stefano Papadourakis Michail Henriksen Niel M de Groot Bert L Cournia Zoe Dickson Alex Michel Julien Gilson Michael K Shirts Michael R Mobley David L Chodera John D |
| Institution: | 1.Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY, 10065, USA ;2.Tri-Institutional Training Program in Computational Biology and Medicine, New York, NY, 10065, USA ;3.Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, CO, 80309, USA ;4.Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, 92093, USA ;5.Max Planck Institute for Biophysical Chemistry, Computational Biomolecular Dynamics Group, G?ttingen, Germany ;6.Biomedical Research Foundation, Academy of Athens, 4 Soranou Ephessiou, 11527, Athens, Greece ;7.EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh, EH9 3FJ, UK ;8.Atomwise, 717 Market St Suite 800, San Francisco, CA, 94103, USA ;9.Department of Biochemistry and Molecular Biology, Michigan State University, East Lansing, MI, USA ;10.Department of Computational Mathematics, Science and Engineering, Michigan State University, East Lansing, MI, USA ;11.Department of Pharmaceutical Sciences and Department of Chemistry, University of California, Irvine, California, 92697, USA ; |
| Abstract: | Journal of Computer-Aided Molecular Design - Approaches for computing small molecule binding free energies based on molecular simulations are now regularly being employed by academic and industry... |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ | |