基于软粘性偶极-四极-八极水模型的葡萄糖、海藻糖和蔗糖溶剂化作用
Solvation of Glucose, Trehalose, and Sucrose by the Soft Sticky Dipole-Quadrupole-Octupole Water Model.
作者信息
Te Jerez A, Tan Ming-Liang, Ichiye Toshiko
机构信息
Department of Chemistry, Georgetown University, Washington, DC, 20057.
出版信息
Chem Phys Lett. 2010 May 17;491(4-6):218-223. doi: 10.1016/j.cplett.2010.04.020.
Abstract
Water structure around sugars modeled by partial charges is compared for soft-sticky dipole-quadrupole-octupole (SSDQO), a fast single-site multipole model, and commonly used multi-site models in Monte Carlo simulations. Radial distribution functions and coordination numbers of all the models indicate similar hydration by hydrogen-bond donor and acceptor waters. However, the new optimized SSDQO1 parameters as well as TIP4P-Ew and TIP5P predict a "lone-pair" orientation for the water accepting the sugar hydroxyl hydrogen bond that is more consistent with the limited experimental data than the "dipole" orientation in SPC/E, which has important implications for studies of the cryoprotectant properties of sugars.
摘要
在蒙特卡罗模拟中，对用于模拟糖周围水结构的软粘性偶极 - 四极 - 八极（SSDQO，一种快速单位点多极模型）和常用的多位点模型，基于部分电荷进行了比较。所有模型的径向分布函数和配位数表明，氢键供体水和受体水的水合作用相似。然而，新优化的SSDQO1参数以及TIP4P - Ew和TIP5P预测，接受糖羟基氢键的水的“孤对”取向比SPC/E中的“偶极”取向更符合有限的实验数据，这对糖的冷冻保护特性研究具有重要意义。
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