物理化学学报Issue(7)：1239-1246,8.DOI:10.3866/PKU.WHXB201405151
海藻糖和氨基酸之间相互作用的分子动力学模拟
Interactions between Trehalose and Amino Acids by Molecular Dynamics Simulations
摘要
Abstract
Although trehalose is used as a protein stabilizer, the mechanism by which this stability is induced is not ful y understood at present. In this study, we investigated the interactions between trehalose and al 20 common amino acids using al-atom molecular dynamics simulations. It is found that al the amino acids exhibit a preference for contact with water, especial y the polar and charged amino acids. Conversely, only the hydrophobic amino acids were found to have a slight preference for contact with trehalose molecules. This tendency is most pronounced in the case of contact between trehalose and aromatic or hydrophobic side chains, whereas the backbones of each amino acids al show similar propensities for contact with water. Furthermore, hydrogen bonds between amino acids and trehalose were found to be significantly weaker than those between amino acids and water, although both trehalose and water can interact with the amino acids via hydrogen bonds. These findings are important with regard to the exploration of the molecular mechanism of protein stability induced by trehalose and the rational design of highly efficient protein stabilizers.关键词
海藻糖/渗透剂/分子动力学模拟/蛋白质稳定性/氢键Key words
Trehalose/Osmolyte/Molecular dynamics simulation/Protein stability/Hydrogen bond分类
化学化工引用本文复制引用
白姝,常颖,刘小娟,刘夫锋..海藻糖和氨基酸之间相互作用的分子动力学模拟[J].物理化学学报,2014,(7):1239-1246,8.基金项目
The project was supported by the National Natural Science Foundation of China (20906068) and China Postdoctoral Science Foundation (2013M530115,2012T50241).国家自然科学基金(20906068)和中国博士后科学基金(2013M530115,2012T50241)资助项目 （20906068）
