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The electrostatic response of water to neutral polar solutes: Implications for continuum solvent modeling

Continuum solvation models are widely used to estimate the hydration free energies of small molecules and proteins, in applications ranging from drug design to protein engineering, and most such models are based on the approximation of a linear dielectric response by the solvent. We used explicit-wa...

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Bibliografiska uppgifter
Huvudupphovsmän: Muddana, Hari S., Sapra, Neil V., Fenley, Andrew T., Gilson, Michael K.
Materialtyp: Artigo
Språk:Inglês
Publicerad: AIP Publishing LLC 2013
Ämnen:
Länkar:https://ncbi.nlm.nih.gov/pmc/articles/PMC3695974/
https://ncbi.nlm.nih.gov/pubmed/23781802
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4808376
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