✦ LIBER ✦
Ab initio simulation of chemical shift effects from metal ion binding in Bacitracin A
✍ Scribed by Drabl�s, Finn
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 188 KB
- Volume
- 21
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
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.