Application of the Systematic Molecular Fragmentation by Annihilation Method to ab Initio NMR Chemical Shift Calculations,The Journal of Physical Chemistry A

当前位置： X-MOL 学术 › J. Phys. Chem. A › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Application of the Systematic Molecular Fragmentation by Annihilation Method to ab Initio NMR Chemical Shift Calculations
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-11-06 00:00:00 , DOI: 10.1021/acs.jpca.8b09565
Rika Kobayashi ₁ , Roger D. Amos ₁ , David M. Reid ₂ , Michael A. Collins ₂

Affiliation

NMR is a powerful tool for obtaining information on the structural characterization and dynamics of proteins, and nucleic acids, and their complexes. The complexity of the spectra is such that elucidation through computational simulation is a much desired thing. However, the size of most structures of interest is such that they remain out of reach of accurate quantum chemical techniques. Fragmentation methods have been shown to be a viable means of reducing the cost of ab initio calculations to enable the prediction of molecular properties of large systems to chemical accuracy. We look at the systematic molecular fragmentation by annihilation method for a model peptide system and show that this procedure reproduces the shielding constants of a full calculation at only a fraction of the cost. Discussion of the considerations needed in applying this method is discussed and comparison made with the results of the similar fragment molecular orbital and ONIOM methods.

中文翻译：

通过ni灭方法进行的系统分子碎片化在从头算NMR化学位移计算中的应用

NMR是获得有关蛋白质，核酸及其复合物的结构表征和动力学信息的强大工具。光谱的复杂性使得通过计算仿真进行阐明是非常需要的。但是，大多数目标结构的大小使得它们仍然超出了精确的量子化学技术的范围。片段化方法已被证明是降低从头开始成本的可行方法计算可以预测大型系统的分子性质，以达到化学准确性。我们研究了通过method灭方法对模型肽系统进行的系统分子裂解，结果表明该方法仅需花费一小部分费用即可重复进行完整计算的屏蔽常数。讨论了应用此方法所需的注意事项，并与类似碎片分子轨道和ONIOM方法的结果进行了比较。

更新日期：2018-11-06

点击分享查看原文

点击收藏

公开下载

阅读更多本刊最新论文