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Coupling the Level-Set Method with Molecular Mechanics for Variational Implicit Solvation of Nonpolar Molecules

We construct a variational explicit-solute implicit-solvent model for the solvation of molecules. Central in this model is an effective solvation free-energy functional that depends solely on the position of solute-solvent interface and solute atoms. The total free energy couples altogether the volu...

Disgrifiad llawn

Wedi'i Gadw mewn:
Manylion Llyfryddiaeth
Prif Awduron: Cheng, Li-Tien, Xie, Yang, Dzubiella, Joachim, McCammon, J. Andrew, Che, Jianwei, Li, Bo
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: 2009
Pynciau:
Mynediad Ar-lein:https://ncbi.nlm.nih.gov/pmc/articles/PMC2680306/
https://ncbi.nlm.nih.gov/pubmed/20150952
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct800297d
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