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- Title
Conformational analysis of alternariol on the quantum level.
- Authors
Scharkoi, Olga; Fackeldey, Konstantin; Merkulow, Igor; Andrae, Karsten; Weber, Marcus; Nehls, Irene; Siegel, David
- Abstract
With the help of theoretical calculations we explain the phenomenon of nonplanarity of crystalline alternariol. We find out that the different orientations of the hydroxyl groups of alternariol influence its planarity and aromaticity and lead to different twists of the structure. The presence of the intramolecular hydrogen bond stabilizes the planar geometry while the loss of the bond results in a twist of over 14°. This effect is thought to be involved while cutting DNA strands by alternariol.
- Publication
Journal of molecular modeling, 2013, Vol 19, Issue 6, p2567
- ISSN
0948-5023
- Publication type
Journal Article
- DOI
10.1007/s00894-013-1803-2