期刊
CHEMICAL PHYSICS LETTERS
卷 593, 期 -, 页码 165-173出版社
ELSEVIER
DOI: 10.1016/j.cplett.2014.01.001
关键词
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资金
- Nanoscience Program (MEXT, Japan)
- Strategic Programs for Innovative Research (SPIRE, Japan)
- JSPS KAKENHI [24540443]
- Next Generation Super Computing Project
- Grants-in-Aid for Scientific Research [25540132, 24540443, 20118001, 26107012] Funding Source: KAKEN
To obtain chemical shifts in large molecular systems accurately with a low computational cost, we developed an octahedral point-charge model that mimics the electrostatic potential due to charge distributions. The point-charges in this model are defined to reproduce the multipole moments calculated using the revised distributed multipole analysis. The accuracy of charge representations was tested on formamide. The octahedral point-charge model was used in the fragment molecular orbital method and applied to NMR calculation of a beta-sheet polypeptide. The maximum errors relative to conventional ab initio NMR calculation were 0.13, 0.73, and 0.09 ppm for C-13, N-15, and H-1, respectively. (C) 2014 Elsevier B.V. All rights reserved.
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