Molecular Dynamics Studies of the Hydration of α,α-Trehalose
Molecular Dynamics Studies of the Hydration of α,α-Trehalose
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α,α-海藻糖水合的分子动力学研究
DOI：
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发表时间：
1997
期刊：
影响因子：
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通讯作者：
J. Brady
中科院分区：
文献类型：
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作者：
Qiang Liu;R. Schmidt;B. Teo;P. Karplus;J. Brady
用分子动力学模拟方法研究了非还原糖α，α-海藻糖的水溶剂化反应.在相对于糖分子固定的笛卡尔坐标系中，通过对轨迹上的水位置求平均值来计算海藻糖分子周围的水的各向异性结构，并相对于糖以二维和三维绘制。计算了这种糖与溶剂的氢键，并与其他糖溶质进行了比较。通过内部氢键与溶剂的类似键的交换，需要水合来产生实验构象。发现这种平衡构象对相邻溶剂施加广泛的结构化，结构化延伸到至少第三个“溶剂化壳”，而纯液态水仅在其最近的邻居中表现出这种结构。结构的细节由分子的特定立体化学拓扑结构和其构象决定，并考虑到分子的构象。
Molecular dynamics simulations have been used to model the aqueous solvation of the nonreducing sugar α,α-trehalose. The anisotropic structuring of water around the trehalose molecule was calculated in a Cartesian coordinate frame fixed with respect to the sugar molecule by averaging water positions over the trajectories and was plotted in two and three dimensions relative to the sugar. The hydrogen bonding of this sugar to solvent was calculated and compared to other sugar solutes. Hydration was required to produce the experimental conformation, through the exchange of an internal hydrogen bond for similar bonds to solvent. This equilibrium conformation was found to impose extensive structuring on the adjacent solvent, with structuring extending out to at least the third “solvation shell”, while pure liquid water exhibits such structure only in its nearest neighbors. The details of the structuring are determined by both the specific stereochemical topology of the molecule and its conformation, with consi...