%0 Journal Article
%T <br>
%A 杨立江
%A 高毅勤
%J 物理化学学报
%D 2016
%R 10.3866/PKU.WHXB201512161
%X 尿素是早已被人们认识的蛋白质变性剂,而氧化三甲胺则是最常用的蛋白质结构保护剂。虽然多年来被广泛应用在生物实验中,但是它们是如何在蛋白质结构形成中起作用,特别是氧化三甲胺是如何在高浓度尿素环境中起到抑制尿素蛋白变性作用的分子机制,至今仍然没有得到圆满解答。本文以单壁碳纳米管为模型疏水体系,采用分子动力学模拟研究尿素/氧化三甲胺混合溶液中纳米管内部水合性质,结果表明氧化三甲胺更易与水分子和尿素分子形成较强相互作用从而稳定了水溶液结构,这一结果亦表明了氧化三甲胺可以通过间接机制抵消尿素分子对于碳纳米管内部水合性质的影响。<br>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
%U http://www.whxb.pku.edu.cn/CN/Y2016/V32/I1/313