Department of Chemistry, Indian Institute of Technology, Guwahati, Assam 781039, India.
J Chem Phys. 2013 Jul 28;139(4):044508. doi: 10.1063/1.4816521.
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.
采用分子动力学模拟研究了水合海藻糖溶液对正戊烷分子间疏水相互作用的影响。在这项研究中，我们考虑了六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，溶质正戊烷的分散作用发生了。正戊烷-正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，正戊烷优先与水相互作用而不是与海藻糖相互作用。位点位正戊烷-海藻糖 rdfs 表明海藻糖分子从正戊烷表面被逐出。还观察到（i）海藻糖诱导的水网络第二壳层坍塌，（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，添加海藻糖会降低所有溶液物种的平动运动。海藻糖的扩散系数值下降更为明显。我们进一步观察到，随着海藻糖浓度的增加，水和海藻糖的扩散系数值之比增加。
