Molecular Dynamic Simulations of the Effects of Trimethylamine-N-oxide/Urea Mixture on the Hydration of Single-Walled Carbon Nanotube Interiors

被引：1

作者：

Yang Li-Jiang ^{[1
,2
]}

Gao Yi-Qin ^{[1
,2
]}

机构：

[1] Peking Univ, Beijing Natl Lab Mol Sci, Coll Chem & Mol Engn, Beijing 100871, Peoples R China

[2] Peking Univ, Biodynam Opt Imaging Ctr, Beijing 100871, Peoples R China

来源：

ACTA PHYSICO-CHIMICA SINICA | 2016年 / 32卷 / 01期

基金：

中国国家自然科学基金;

关键词：

Urea; Trimethylamine-N-oxide; Carbon nanotube; Hydration; Molecular dynamics; AQUEOUS UREA SOLUTIONS; GUANIDINIUM CHLORIDE; PROTEIN DENATURATION; WATER; ENERGETICS; MECHANISM; OSMOLYTE; HYDROCARBONS; TEMPERATURE; COUNTERACT;

D O I：

10.3866/PKU.WHXB201512161

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Urea is known for protein denaturation. The counteracting effect of trimethylamine-N-oxide (TMAO) against urea -induced protein denaturation is also well established. However, what is largely unknown is the mechanism TMAO counteracts urea. In this article, the hydration of the interior of a simple single -walled carbon nanotube in a urea/TMAO mixture is studied as a model system for hydrophobic hydration using molecular dynamic simulations. The results show that TMAO counteracts the hydration effect of urea to the nanotube interior through strong interactions among TMAO, water, and urea. The strong interactions of TMAO and water stabilize the water structure, which counteracts the effects of urea indirectly.

引用

页码：313 / 320

页数：8

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