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Separated topologies—A method for relative binding free energy calculations using orientational restraints
Orientational restraints can improve the efficiency of alchemical free energy calculations, but they are not typically applied in relative binding calculations, which compute the affinity difference been two ligands. Here, we describe a new “separated topologies” method, which computes relative bind...
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| Auteurs principaux: | , , |
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| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
American Institute of Physics
2013
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3598757/ https://ncbi.nlm.nih.gov/pubmed/23464180 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4792251 |
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