Institut für Physikalische Chemie, Westfälische Wilhelms-Universität Münster, D-48149 Münster, Germany.
Biophys Chem. 2012 Jan;160(1):62-8. doi: 10.1016/j.bpc.2011.09.007. Epub 2011 Sep 29.
We have performed Molecular Dynamics simulations of ectoine, hydroxyectoine and urea in explicit solvent. Special attention has been spent on the local surrounding structure of water molecules. Our results indicate that ectoine and hydroxyectoine are able to accumulate more water molecules than urea by a pronounced ordering due to hydrogen bonds. We have validated that the charging of the molecules is of main importance resulting in a well defined hydration sphere. The influence of a varying salt concentration is also investigated. Finally we present experimental results of a DPPC monolayer phase transition that validate our numerical findings.
我们在显式溶剂中对氨基酸、羟基氨基酸和尿素进行了分子动力学模拟。特别关注水分子的局部环境结构。我们的结果表明，由于氢键的作用，氨基酸和羟基氨基酸能够比尿素积累更多的水分子，从而导致明显的有序化。我们已经验证了分子的带电状态是非常重要的，这导致了一个明确的水合球体。还研究了盐浓度变化的影响。最后，我们展示了 DPPC 单层相变的实验结果，验证了我们的数值发现。
