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A variational method for network-wide analysis of relative ligand binding free energies with loop closure and experimental constraints
We describe an efficient method for the simultaneous solution of all free energies within a relative binding free energy (RBFE) network with cycle closure and experimental/reference constraint conditions using Bennett Acceptance Ratio (BAR) and Multistate BAR (MBAR) analysis. Rather than solving the...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2021
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8011336/ https://ncbi.nlm.nih.gov/pubmed/33528251 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c01219 |
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