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Accurate Estimation of Solvation Free Energy Using Polynomial Fitting Techniques
This report details an approach to improve the accuracy of free energy difference estimates using thermodynamic integration data (slope of the free energy with respect to the switching variable λ) and its application to calculating solvation free energy. The central idea is to utilize polynomial fit...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2011
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2987518/ https://ncbi.nlm.nih.gov/pubmed/20623657 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21609 |
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