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Molecular modeling annual

, Volume 5, Issue 3, pp 46–62 | Cite as

Conformational Analysis of Tetracycline using Molecular Mechanical and Semiempirical MO-Calculations

  • Harald Lanig
  • Maik Gottschalk
  • Siegfried Schneider
  • Timothy Clark
Full Paper

Abstract

  A combination of gas phase molecular dynamics and systematic conformational searches with semiempirical MO-theory has been used to identify and characterise the low energy conformations of tetracycline in its neutral non-polar and zwitterionic forms and as the deprotonated zwitteranion. The conformations found have been characterised by cluster- and principal components analyses as belonging to three main groups. These are very similar for the nonpolar and zwitterionic neutral forms of tetracycline, but very different for the anion. The likely consequences of the conformational flexibilty for metal ion complexation by tetracycline are discussed.

Keywords  Molecular Dynamics simulations Semiempirical MO-calculations Conformational analysis 

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Copyright information

© Springer-Verlag Heidelberg 1999

Authors and Affiliations

  • Harald Lanig
    • 1
  • Maik Gottschalk
    • 1
  • Siegfried Schneider
    • 2
  • Timothy Clark
    • 1
  1. 1.Computer-Chemie-Centrum, Institut für Organische Chemie, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, D-91052 Erlangen, Germany. Tel. +49-(0)9131 85 22948; Fax +49-(0)9131 85 26565. E- mail:   clark@organik.uni-erlangen.deDE
  2. 2.Institut für Physikalische Chemie I, Friedrich-Alexander-Universität Erlangen-Nürnberg, Egerlandstrasse 3, D-91058 Erlangen, Germany DE

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