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Combining Alchemical Transformation with a Physical Pathway to Accelerate Absolute Binding Free Energy Calculations of Charged Ligands to Enclosed Binding Sites
We present a new approach to more accurately and efficiently compute the absolute binding free energy for receptor–ligand complexes. Currently, the double decoupling method (DDM) and the potential of mean force method (PMF) are widely used to compute the absolute binding free energy of biomolecular...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7269639/ https://ncbi.nlm.nih.gov/pubmed/32101691 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b01119 |
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