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Optimal Designs for Pairwise Calculation: an Application to Free Energy Perturbation in Minimizing Prediction Variability
Pairwise-based methods such as the Free Energy Perturbation (FEP) method have been widely deployed to compute the binding free energy differences between two similar host-guest complexes. The calculated pairwise free energy difference is either directly adopted or transformed to absolute binding fre...
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| Publicado no: | J Comput Chem |
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| Main Authors: | , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6917845/ https://ncbi.nlm.nih.gov/pubmed/31721260 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.26095 |
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