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Treating Entropy and Conformational Changes in Implicit Solvent Simulations of Small Molecules
Implicit solvent models are increasingly popular for estimating aqueous solvation (hydration) free energies in molecular simulations and other applications. In many cases, parameters for these models are derived to reproduce experimental values for small molecule hydration free energies. Often, thes...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2008
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2745223/ https://ncbi.nlm.nih.gov/pubmed/18171044 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp0764384 |
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