How do trehalose, maltose, and sucrose influence some structural and dynamical properties of lysozyme? Insight from molecular dynamics simulations
How do trehalose, maltose, and sucrose influence some structural and dynamical properties of lysozyme? Insight from molecular dynamics simulations
复制标题
DOI：
10.1021/jp071946z
复制
发表时间：
2007-08-09
影响因子：
3.3
通讯作者：
Descamps, M.
中科院分区：
文献类型：
--
作者：
Lerbret, A.;Bordat, P.;Descamps, M.
通过分子动力学计算机模拟，在 37-60 wt% 浓度范围内研究了三种著名的二糖，即海藻糖、麦芽糖和蔗糖对溶菌酶某些结构和动力学性质的影响。发现糖对蛋白质构象的影响相对较弱，这与溶菌酶的优先水合一致。相反，糖似乎会显着增加蛋白质的弛豫时间。这些效应被证明与溶菌酶残基的溶剂可及性分数相关，并进一步支持蛋白质动力学的奴役。此外，在研究的浓度范围内观察到溶菌酶、糖和水分子的弛豫时间显着增加，这可能是糖分子氢键网络渗透的结果。这种渗透似乎对于解释糖对溶菌酶和水的动力学特性的影响至关重要。
The influence of three well-known disaccharides, namely, trehalose, maltose, and sucrose, on some structural and dynamical properties of lysozyme has been investigated by means of molecular dynamics computer simulations in the 37-60 wt % concentration range. The effects of sugars on the protein conformation are found to be relatively weak, in agreement with the preferential hydration of lysozyme. Conversely, sugars seem to increase significantly the relaxation times of the protein. These effects are shown to be correlated to the fractional solvent accessibilities of lysozyme residues and further support the slaving of protein dynamics. Moreover, a significant increase in the relaxation times of lysozyme, sugars, and water molecules is observed within the studied concentration range and may result from the percolation of the hydrogen-bond network of sugar molecules. This percolation appears to be of primary importance to explain the influence of sugars on the dynamical properties of lysozyme and water.