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Why is it important?
Invariom refinement can provide selected molecular properties like the electrostatic potential (ESP) in an accuracy comparable to quantum chemical calculations without the need to perform one. Molecular electron density is reconstructed from transferable fragments. Fluoroquinolones studied show how the ESP is very similar for the same ionization state throughout the whole series of these antibiotics. This provides guidance for understanding the activity of other (possibly new) fluoroquinolone antibiotics.
Perspectives
This work was part of Julian Holsteins PhD work carried out in Goettingen. Please also contact Julian for more information.
Dr Birger Dittrich
Heinrich-Heine-Universitat Dusseldorf
Read the Original
This page is a summary of: Electrostatic properties of nine fluoroquinoloneantibiotics derived directly from their crystal structure refinements, CrystEngComm, January 2012, Royal Society of Chemistry,
DOI: 10.1039/c1ce05966a.
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