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Explicitly Representing the Solvation Shell in Continuum Solvent Calculations
A method is presented to explicitly represent the first solvation shell in continuum solvation calculations. Initial solvation shell geometries were generated with classical molecular dynamics simulations. Clusters consisting of solute and 5 solvent molecules were fully relaxed in quantum mechanical...
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| Autori principali: | , , |
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| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
2009
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2700946/ https://ncbi.nlm.nih.gov/pubmed/19425558 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp809712y |
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