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A computer simulation study of water drying at the interface of protein chains
期刊文章

A computer simulation study of water drying at the interface of protein chains

Qiang Huang, Shangwu Ding, Chih-Yu Hua, Hsiao-Ching YangCheng-Lung Chen
Journal of Chemical Physics, 卷.121(4), 頁碼.1969-1977
07/2004
PMID: 15260749

摘要

Physics and Astronomy (all) Physical and Theoretical Chemistry
Molecular dynamics simulations were used for investigating the water drying in the interfacial region of two chains of a dimeric protein. The average number of water molecules expelled from the interfacial region during the transition and the separation length scale of two chains on which the drying transition occurred were determined. Kelvin equations were used for for finite lateral size of confinement for the obtained values. An exponential reduction in the average hydrogen-bond number per interfacial water molecule was observed in addition to the drying transition.

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