Paul Sandip, Patey G N
J Phys Chem B. 2007 Jul 19;111(28):7932-3. doi: 10.1021/jp0733668. Epub 2007 Jun 20.
Molecular dynamics simulations are used to obtain potentials of mean force for pairs of neopentane molecules immersed in aqueous solutions containing urea, trimethylamine-N-oxide (TMAO), or both solutes at once. It is shown that the hydrophobic attraction acting between neopentane pairs in pure water and in water-urea solution is completely destroyed by the addition of TMAO. This strongly suggests that TMAO does not counter the protein denaturing effect of urea by enhancing hydrophobic attraction amongst nonpolar groups.
分子动力学模拟用于获取浸没在含有尿素、三甲胺 - N - 氧化物（TMAO）或同时含有这两种溶质的水溶液中的新戊烷分子对的平均力势能。结果表明，纯水中以及水 - 尿素溶液中新戊烷分子对之间的疏水吸引力会因加入TMAO而被完全破坏。这有力地表明，TMAO不会通过增强非极性基团之间的疏水吸引力来对抗尿素的蛋白质变性作用。
