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Ab initio calculations on (-)-calicheamicinone and some of its reactions involved in its activation and interaction
R Rothchild1, A M Sapse, A Balkova
1City University of New York, John Jay College and Graduate School, New York 10019, USA.
Journal of Biomolecular Structure & Dynamics
|January 10, 2001
Abstract:
Ab initio calculations were performed on (-)-calicheamicinone, and on the product (Z or E) of the Michael addition via a reaction with methanethiol. It is found that the sulfur moiety position versus the rest of the molecule is quite flexible. The Michael adduct featuring the carbamate group E to the sulfur moiety is more stable than the Z isomer. The Bergman reaction of the diradical formation is strongly exothermic.