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Bayesian Model Averaging for Ensemble-Based Estimates of Solvation Free Energies
This paper applies the Bayesian Model Averaging (BMA) statistical ensemble technique to estimate small molecule solvation free energies. There is a wide range of methods available for predicting solvation free energies, ranging from empirical statistical models to ab initio quantum mechanical approa...
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| Publicado no: | J Phys Chem B |
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| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5398953/ https://ncbi.nlm.nih.gov/pubmed/27966363 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.6b09198 |
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