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Ab initio simulation of chemical shift effects from metal ion binding in Bacitracin A
Author(s) -
Drabløs Finn
Publication year - 2000
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(20000115)21:1<1::aid-jcc1>3.0.co;2-d
Subject(s) - chemistry , ring (chemistry) , ab initio , thiazoline , computational chemistry , metal , chemical shift , ion , sulfur , crystallography , stereochemistry , organic chemistry
Ab initio calculations of a chemical shift at the HF/6‐31G(d,p)//B3LYP/6‐31G(d) level on a model system representing the interaction between Zn ++ and the thiazoline ring of Bacitracin A is used for studying the binding mode between the metal ion and the ring system. The simulations show that a reinterpretation of the shift effects seen in the NMR spectra of the zinc–Bacitracin A complex may be needed, because the spectra probably indicate that the Zn ++ ion is coordinated by the nitrogen atom of the thiazoline ring rather than the previously assumed sulfur atom. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1–7, 2000