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Solvation Effect on the Conformations of Alanine Dipeptide: Integral Equation Approach
[Image: see text] We present an implicit solvent model based on the extended reference interaction site model (XRISM) integral equation theory, which is a molecular theory of solvation. The solvation free energy is composed of additive potentials of mean force (PMF) of various functional groups. The...
| Autores principales: | , , |
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| Formato: | Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2010
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2916711/ https://www.ncbi.nlm.nih.gov/pubmed/20694049 http://dx.doi.org/10.1021/jz100665c |