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Solvent coarse-graining and the string method applied to the hydrophobic collapse of a hydrated chain

With computer simulations of >100,000 atoms, the mechanism for the hydrophobic collapse of an idealized hydrated chain was obtained by tiling space with (0.2 nm)(3) cubes and projecting the atomistic water molecule positions onto this grid. With the coarse-grained field thus defined, the string m...

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Библиографические подробности
Главные авторы: Miller, Thomas F., Vanden-Eijnden, Eric, Chandler, David
Формат: Artigo
Язык:Inglês
Опубликовано: National Academy of Sciences 2007
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Online-ссылка:https://ncbi.nlm.nih.gov/pmc/articles/PMC1955457/
https://ncbi.nlm.nih.gov/pubmed/17726097
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0705830104
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