The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
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DOI：
10.1007/s00214-018-2261-9
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发表时间：
2018-06-08
影响因子：
1.7
通讯作者：
Sauer, Stephan P. A.
中科院分区：
文献类型：
--
作者：
Caputo, Maria C.;Provasi, Patricio F.;Sauer, Stephan P. A.
我们提出了一个计算研究的结果甘氨酸在水溶液中的NMR性质的密度泛函理论水平采用B3 LYP功能和6- 31 G（d，p）和pcSseg-2基组，描述溶剂通过PCM连续溶剂化模型或PCM与额外的明确的水分子氢键的溶质。我们观察到，溶剂引起相当大的变化，在预测的磁屏蔽和结果显着依赖于包括在量子力学处理的溶剂分子的数量。
We present the results of a computational study of the NMR properties of glycine in water solution at the level of density functional theory employing the B3LYP functional and the 6-31G(d,p) and pcSseg-2 basis sets, describing the solvent either via the PCM continuous solvation model or PCM with additional explicit water molecules hydrogen-bonded to the solute. We observe that the solvent causes considerable changes in the predicted magnetic shieldings and that the results depend significantly on the number of solvent molecules included in the quantum mechanical treatment.