title: Systematic surface scan of the most favorable interaction sites of magnesium ions with tetracycline.
abstract: 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.
authors.affiliation: Computer-Chemie-Centrum, Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen, Germany.
authors.forename: Olaf G
authors.initials: OG
authors.lastname: Othersen
authors.forename: Harald
authors.initials: H
authors.lastname: Lanig
authors.forename: Timothy
authors.initials: T
authors.lastname: Clark
mesh_terms: D002413:Cations, Divalent; D016000:Cluster Analysis; D003205:Computing Methodologies; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008274:Magnesium / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D012997:Solvents; D013752:Tetracycline / Q000737:chemistry*; D014867:Water / Q000737:chemistry
chemical_list: D002413:Cations, Divalent; D012997:Solvents; D014867:Water; D013752:Tetracycline; D008274:Magnesium