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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...

Ausführliche Beschreibung

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Bibliographische Detailangaben
Hauptverfasser: Nguyen, Crystal N., Kurtzman Young, Tom, Gilson, Michael K.
Format: Artigo
Sprache:Inglês
Veröffentlicht: American Institute of Physics 2012
Schlagworte:
Online Zugang: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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