期刊
TETRAHEDRON
卷 70, 期 42, 页码 7655-7663出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.tet.2014.07.070
关键词
Macrocycles; NMR; Chemical shift prediction; Cyclic peptides
资金
- NSERC
- CQDM
- OGI
- OGS
A hybrid sequential molecular mechanics and quantum mechanical approach to modeling cyclic peptides has led to an effective method for predicting their H-1 and C-13 NMR chemical shift values. The method was first developed to predict chemical shifts in chloroform before being adapted to a more peptide friendly solvent, DMSO. Finally the effectiveness of this method was tested in a blind fashion and excellent agreement with the experimental NMR chemical shifts was observed. (C) 2014 Elsevier Ltd. All rights reserved.
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