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Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria
An overview is provided on the computation of free energy changes in solution using perturbation theory, overlap sampling, and related approximate methods. As a specific application, extensive results are provided for free energies of hydration of substituted benzenes using the OPLS-AA force field i...
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| Autors principals: | , |
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| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2008
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2779535/ https://ncbi.nlm.nih.gov/pubmed/19936324 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct800011m |
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