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Proceedings Paper

Computer simulation of structure and mobility of water hydrogen bonds net in aqueous solutions of some chemical compounds
Author(s): Pavel E. Kuznetsov; Svetlana M. Rogacheva; Era B. Popyhova; Zoya A. Simonova; Timophey E. Pylaev
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Paper Abstract

Computer simulation of aqueous solutions of some biological active and inactive compounds has been carried out. Molecular dynamics method and TIP3P potential were used. The parameters of hydrogen bonds net were calculated by using the developed computer program. The simulation showed that relatively large clusters of water molecules appeared and the average number of hydrogen bonds decreased in the aqueous solutions of biological active compounds. It points to the fact that these compounds may induce the phase k-transition in the surrounding water. Molecular mechanisms ofthese effects are discussed.

Paper Details

Date Published: 9 June 2005
PDF: 7 pages
Proc. SPIE 5773, Saratov Fall Meeting 2004: Laser Physics and Photonics, Spectroscopy, and Molecular Modeling V, (9 June 2005); doi: 10.1117/12.636990
Show Author Affiliations
Pavel E. Kuznetsov, Saratov State Univ. (Russia)
Svetlana M. Rogacheva, Saratov Military Institute of Radiation, Chemical and Biological Defense (Russia)
Era B. Popyhova, Saratov State Univ. (Russia)
Zoya A. Simonova, Saratov State Univ. (Russia)
Timophey E. Pylaev, Saratov State Univ. (Russia)


Published in SPIE Proceedings Vol. 5773:
Saratov Fall Meeting 2004: Laser Physics and Photonics, Spectroscopy, and Molecular Modeling V
Vladimir L. Derbov; Leonid A. Melnikov; Lev M. Babkov, Editor(s)

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