The structure of 5a,6-anhydrotetracycline and its Mg2+ complexes in aqueous solution

Beitrag in einer Fachzeitschrift


Details zur Publikation

Autorinnen und Autoren: Othersen O, Lanig H, Clark T
Zeitschrift: Journal of Molecular Modeling
Verlag: Springer Verlag (Germany)
Jahr der Veröffentlichung: 2006
Band: 12
Heftnummer: 6
Seitenbereich: 953-963
ISSN: 1610-2940


Abstract


Semiempirical molecular orbital theory has been used for a systematic scan of the binding positions for a Mg2+ ion with 5a,6-anhydrotetracycline taking both conformational flexibility and possible different tautomeric forms into account. The magnesium ion has been calculated alone and with four or five complexed water molecules in order to simulate the experimental situation more closely. The results are analyzed by comparing the behavior of the title compound with that of tetracycline itself and possible causes for the stronger induction of the Tetracycline Receptor (TetR) by 5a,6-anhydrotetracycline than by tetracycline are considered.



FAU-Autorinnen und Autoren / FAU-Herausgeberinnen und Herausgeber

Clark, Timothy apl. Prof. Dr.
Computer-Chemie-Centrum
Lanig, Harald PD Dr.
Exzellenz-Cluster Engineering of Advanced Materials


Zitierweisen

APA:
Othersen, O., Lanig, H., & Clark, T. (2006). The structure of 5a,6-anhydrotetracycline and its Mg2+ complexes in aqueous solution. Journal of Molecular Modeling, 12(6), 953-963. https://dx.doi.org/10.1007/s00894-005-0055-1

MLA:
Othersen, Olaf, Harald Lanig, and Timothy Clark. "The structure of 5a,6-anhydrotetracycline and its Mg2+ complexes in aqueous solution." Journal of Molecular Modeling 12.6 (2006): 953-963.

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Zuletzt aktualisiert 2018-10-08 um 05:55