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Implicit ligand theory for relative binding free energies
Implicit ligand theory enables noncovalent binding free energies to be calculated based on an exponential average of the binding potential of mean force (BPMF)—the binding free energy between a flexible ligand and rigid receptor—over a precomputed ensemble of receptor configurations. In the original...
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| Publicat a: | J Chem Phys |
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| Autors principals: | , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
AIP Publishing LLC
2018
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5851784/ https://ncbi.nlm.nih.gov/pubmed/29544299 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.5017136 |
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