用连续溶剂化模型可以改进量子精化的结果吗?

J. Bergmann, E. Oksanen, U. Ryde
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引用次数: 0

摘要

量子精化已被证明是解释和改进大分子晶体结构的有力方法。前人的研究表明,通过加入中和基团减少量子力学体系的电荷,可以改善量子精化的结果。本文表明,如果在QM计算中将原来的高电荷QM系统浸入连续介质中,则可以获得类似的改进。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Can the results of quantum refinement be improved with a continuum-solvation model?
Quantum refinement has been shown to be a powerful approach to interpret and improve macromolecular crystal structures. Previous studies have shown that the results of quantum refinement can be improved if the charge of the quantum mechanical (QM) system is reduced by adding neutralizing groups. Here it is shown that a similar improvement can be obtained if the original highly charged QM system is instead immersed in a continuum solvent in the QM calculations.
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