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Calculating Protein-Ligand Binding Affinities with MMPBSA: Method and Error Analysis
MMPBSA methods have become widely adopted in estimating protein-ligand binding affinities due to their efficiency and high correlation with experiment. Here we investigated different computational alternatives on their impact to the agreement of MMPBSA calculations with experiment. Seven receptor fa...
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| Publicado no: | J Comput Chem |
|---|---|
| Main Authors: | , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5018451/ https://ncbi.nlm.nih.gov/pubmed/27510546 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24467 |
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