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Water in Cavity−Ligand Recognition
[Image: see text] We use explicit solvent molecular dynamics simulations to estimate free energy, enthalpy, and entropy changes along the cavity−ligand association coordinate for a set of seven model systems with varying physicochemical properties. Owing to the simplicity of the considered systems w...
| 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/PMC2933114/ https://www.ncbi.nlm.nih.gov/pubmed/20695475 http://dx.doi.org/10.1021/ja1050082 |