Systematic surface scan of the most favorable interaction sites of magnesium ions with tetracycline

Journal of Medicinal Chemistry
Olaf G OthersenTimothy Clark


AM1 semiempirical molecular orbital calculations have been used to probe the complexation sites for naked and hydrated magnesium ions to the different conformations and protonation states of tetracycline. The calculations reveal a wealth of possible magnesium complexation sites within a small energy range, but also indicate that magnesium complexation does not change the conformational behavior of tetracycline significantly. A hitherto unknown solvated conformation is suggested for deprotonated tetracycline.


Jan 6, 1999·Journal of Pharmaceutical Sciences·H A DuarteA M Simas

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May 4, 2006·Journal of Molecular Modeling·Olaf G OthersenTimothy Clark
Jun 2, 2007·Biophysical Chemistry·Lihua JinAlexander Han
Sep 28, 2010·Environmental Science & Technology·Ludmilla AristildeLaurent Charlet
Apr 13, 2006·Journal of the American Chemical Society·Frank R BeierleinTimothy Clark

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