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Simple Entropy Terms for End-Point Binding Free Energy Calculations
We introduce a number of computationally inexpensive modifications to the MM/PBSA and MM/GBSA estimators for binding free energies, which are based on average receptor-ligand interaction energies in simulations of a noncovalent complex, to improve the treatment of entropy: second- and higher-order t...
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| Publié dans: | J Chem Theory Comput |
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| Auteurs principaux: | , , , , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2018
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6440217/ https://ncbi.nlm.nih.gov/pubmed/30296084 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00418 |
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