Computer simulation of structure and mobility of water hydrogen bonds net in aqueous solutions of some chemical compounds

Pavel E. Kuznetsov; Svetlana M. Rogacheva; Era B. Popyhova; Zoya A. Simonova; Timophey E. Pylaev

doi:10.1117/12.636990

9 June 2005 Computer simulation of structure and mobility of water hydrogen bonds net in aqueous solutions of some chemical compounds

Pavel E. Kuznetsov, Svetlana M. Rogacheva, Era B. Popyhova, Zoya A. Simonova, Timophey E. Pylaev

Author Affiliations +

Proceedings Volume 5773, Saratov Fall Meeting 2004: Laser Physics and Photonics, Spectroscopy, and Molecular Modeling V; (2005) https://doi.org/10.1117/12.636990
Event: Saratov, Russia, 2004, Saratov, Russian Federation

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.

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Pavel E. Kuznetsov, Svetlana M. Rogacheva, Era B. Popyhova, Zoya A. Simonova, and Timophey E. Pylaev "Computer simulation of structure and mobility of water hydrogen bonds net in aqueous solutions of some chemical compounds", Proc. SPIE 5773, Saratov Fall Meeting 2004: Laser Physics and Photonics, Spectroscopy, and Molecular Modeling V, (9 June 2005); https://doi.org/10.1117/12.636990

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