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Solvation effect on conformations of 1,2:Dimethoxyethane: Charge dependent nonlinear response in implicit solvent models
We provide an improvement in the Langevin-Debye model currently being used in some implicit solvent models for computer simulations of solvation free energies of small organic molecules, as well as of biomolecular folding and binding. The analysis is based on the implementation of a charge-dependent...
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| Autori principali: | , |
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| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
2008
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2717614/ https://ncbi.nlm.nih.gov/pubmed/18205504 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2815764 |
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