Structure and hydrogen bonding in polyhydrated complexes of guanine |
| |
| Authors: | Oleg S. Sukhanov Oleg V. Shishkin Leonid Gorb Jerzy Leszczynski |
| |
| Affiliation: | (1) Department of Biological Physics, Institute of Radiophysics and Electronics, National Academy of Sciences of Ukraine, Academician Proskura Str. 12, Kharkiv, 61085, Ukraine;(2) STC “Institute for Single Crystals”, National Academy of Sciences of Ukraine, 60 Lenina Ave., Kharkiv, 61001, Ukraine;(3) Computational Center for Molecular Structure and Interactions, Department of Chemistry, Jackson State University, 1325 Lynch Street, P.O. Box 17910, Jackson, MS 39217, USA;(4) Department of Molecular Biophysics, Institute of Molecular Biology and Genetics, National Academy of Science of Ukraine, 150 Zabolotnogo Str., Kyiv, 03143, Ukraine |
| |
| Abstract: | Abstract Molecular structure of complexes of guanine with 12, 13, 16, and 17 water molecules were calculated using B3LYP/6-311G(d,p) level of theory. Interaction with water results in some deformation of geometrical parameters of guanine, which can be described as contribution of zwitter-ionic resonant form into the structure of DNA base. Saturation of water binding sites within guanine creates possibilities for the formation of the N···H–O hydrogen bond where the nitrogen atom of amino group acts as proton acceptor. The NBO analysis of guanine–water interactions reveals that hydrogen bonds involving the N(3) and N(7) atoms of guanine represent a case of mixed N···H–O/π···H–O hydrogen bonds where contribution of π-system into total energy of interaction varies from 3% to 41%. This contribution significantly depends on orientation of the hydrogen atom of water molecule with respect to plane of purine bicycle and influence of neighboring water molecules. Graphical Abstract  |
| |
| Keywords: | Guanine DFT Polyhydrates Hydrogen bonding |
| 本文献已被 SpringerLink 等数据库收录！ |
|
