Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange.
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| Title: | Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange. |
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| Authors: | Markthaler, Daniel1, Kraus, Hamzeh1, Hansen, Niels1, hansen@itt.uni-stuttgart.de |
| Source: | Journal of Computer-Aided Molecular Design; Jan2022, Vol. 36 Issue 1, p1-9, 9p |
| Database: | Applied Science & Technology Source |
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| ISSN: | 0920654X |
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| DOI: | 10.1007/s10822-021-00439-w |
