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Grid inhomogeneous solvation theory: Hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril

The displacement of perturbed water upon binding is believed to play a critical role in the thermodynamics of biomolecular recognition, but it is nontrivial to unambiguously define and answer questions about this process. We address this issue by introducing grid inhomogeneous solvation theory (GIST...

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Autores principales: Nguyen, Crystal N., Kurtzman Young, Tom, Gilson, Michael K.
Formato: Artigo
Lenguaje:Inglês
Publicado: American Institute of Physics 2012
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Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC3416872/
https://ncbi.nlm.nih.gov/pubmed/22852591
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4733951
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