Theoretical study of the interaction between benzodiazepine derivatives and water by use of AMYR calculations

Theoretical study of the interaction between benzodiazepine derivatives and water by use of AMYR... AMYR is computer software for calculation of molecular associations using Fraga’s pairwise atom–atom potential. The interaction energy is evaluated by use of a 1/R expansion. A pairwise dispersion energy term is included in the potential and corrected by use of a damping function. The software performs energy minimization by use of variable metric methods. The new version enables stationary point analysis of the intermolecular potential by means of the Hessian eigenvalues. The AMYR model has been used for the first time for calculation of the interactions of benzodiazepine molecules, specifically benzodiazepine, 3-chlorobenzodiazepine, and 3-methylbenzodiazepine, with water molecules. Intermolecular interaction energies have been obtained and the stable conformation was determined in each case. Changes of conformation were considered for the C–N–C angle α when the solute molecules were surrounded by n water molecules (1 ≤ n ≤ 6). http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

Theoretical study of the interaction between benzodiazepine derivatives and water by use of AMYR calculations

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Publisher
Springer Netherlands
Copyright
Copyright © 2013 by Springer Science+Business Media Dordrecht
Subject
Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1007/s11164-012-0988-9
Publisher site
See Article on Publisher Site

Abstract

AMYR is computer software for calculation of molecular associations using Fraga’s pairwise atom–atom potential. The interaction energy is evaluated by use of a 1/R expansion. A pairwise dispersion energy term is included in the potential and corrected by use of a damping function. The software performs energy minimization by use of variable metric methods. The new version enables stationary point analysis of the intermolecular potential by means of the Hessian eigenvalues. The AMYR model has been used for the first time for calculation of the interactions of benzodiazepine molecules, specifically benzodiazepine, 3-chlorobenzodiazepine, and 3-methylbenzodiazepine, with water molecules. Intermolecular interaction energies have been obtained and the stable conformation was determined in each case. Changes of conformation were considered for the C–N–C angle α when the solute molecules were surrounded by n water molecules (1 ≤ n ≤ 6).

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Jan 31, 2013

References

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