Statistical Mechanics-Based Theoretical Investigation of Solvation Effects on Glucose Anomer Preferences
Statistical Mechanics-Based Theoretical Investigation of Solvation Effects on Glucose Anomer Preferences
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基于统计力学的溶剂化对葡萄糖端基异构体偏好影响的理论研究
DOI：
10.1021/acs.jpcb.7b10270
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发表时间：
2017
期刊：
影响因子：
3.3
通讯作者：
Irle Stephan
中科院分区：
文献类型：
--
作者：
Arifin;Yokogawa Daisuke;Schnupf Udo;Irle Stephan
采用量子力学和统计力学相结合的方法，即参考相互作用位点模型自洽场空间电子密度分布，研究了溶剂化效应对葡萄糖异头物稳定性的重要性。α-和β-葡萄糖在水中的偏好得到了很好的再现，α-和β-葡萄糖的比例分别为35:65。与直接溶质-溶剂相互作用相比，Onsager模型所描述的间接相互作用和体积效应相对较小，特别是在[DMIM]Cl和二甲亚砜中。从溶剂化自由能和溶剂化结构的分解可以看出，与溶剂分子的相互作用对异头物的偏好有很大的影响。
The importance of solvation effects on the stability of glucose anomers has been studied by the combination of quantum mechanics and statistical mechanics, namely, the reference interaction site model self-consistent field spatial electron density distribution. The preferences of α- and β-glucose in H2O are well reproduced with the obtained ratio of 35:65 for α- and β-glucose, respectively. Indirect interactions and bulk effects, described by the Onsager model, are relatively small compared to the direct solute–solvent interactions, especially in [DMIM]Cl and dimethyl sulfoxide. From the decomposition of solvation free energy and solvation structures, it can be seen that the interactions with the solvent molecules greatly contribute to the anomer preferences.