The influence of trehalose on hydrophobic interactions of small nonpolar solute: A molecular dynamics simulation study.
The influence of trehalose on hydrophobic interactions of small nonpolar solute: A molecular dynamics simulation study.
复制标题
海藻糖对小非极性溶质疏水相互作用的影响：分子动力学模拟研究。
DOI：
--
复制
发表时间：
2013
影响因子：
4.4
通讯作者：
Sandip Paul
中科院分区：
文献类型：
--
作者：
S. Paul;Sandip Paul
采用分子动力学模拟方法研究了海藻糖水溶液对新戊烷分子间疏水相互作用的影响。在这项研究中，我们考虑了6种不同的海藻糖浓度，范围从0%到56%。我们观察到，随着海藻糖浓度的增加，溶质新戊烷的分散发生。新戊烷-新戊烷缔合常数随海藻糖的加入而降低。我们的优先相互作用计算表明，随着海藻糖浓度的增加，新戊烷优先与海藻糖的水相互作用。位点-位点新戊烷-海藻糖rdfs表明海藻糖分子从新戊烷表面排出。还观察到（i）海藻糖诱导的水网络的第二次壳坍塌（ii）随着海藻糖浓度的增加，水-水和水-海藻糖氢键的平均数量减少。我们还发现，海藻糖的加入降低了所有的溶液物种的平移运动。海藻糖的扩散系数值降低更明显。我们进一步观察到，水和海藻糖的扩散系数值的比率随着海藻糖浓度的增加而增加。
Molecular dynamics simulations were carried out to investigate the influences of aqueous trehalose solution on the hydrophobic interactions between neopentane molecules. In this study, we consider six different trehalose concentrations ranging from 0% to 56%. We observe that with increasing trehalose concentration the dispersion of solute neopentane takes place. The neopentane-neopentane association constant value decreases with addition of trehalose. Our preferential interaction calculations suggest that with increasing trehalose concentration neopentane interacts preferentially with water over trehalose. Site-site neopentane-trehalose rdfs indicate that trehalose molecules are expelled out from the neopentane surface. Also observed are (i) trehalose induced second shell collapse of water network (ii) decrease in average number of water-water and water-trehalose hydrogen bonds with increasing trehalose concentration. We also find that addition of trehalose decreases the translational motion of all the solution species. The decrease in diffusion coefficient value is more pronounced for trehalose. We, further, observe that the ratio of the diffusion coefficient values of water and trehalose increases with increasing trehalose concentration.
影响因子：
2.7
作者：
Crowe, JH;Crowe, LM;Tablin, F
通讯作者：
Tablin, F