Modeling of the Hydration Shell of Uracil and Thymine
AbstractThe molecular geometry of complexes of uracil and thymine with 11 water molecules was calculated using the density functional theory with the B3LYP functional. The standard 6-31G(d) basis set has been employed. It was found that the arrangement of water molecules forming a locked chain around the nucleobases significantly differs for uracil and thymine. The presence of a methyl group in thymine results in strong non-planarity of the hydrated shell. The existence of C-H...O hydrogen bonds between the water molecules and the hydrophobic part of the nucleobases is established. Interactions with water molecules cause some changes in the geometry of uracil and thymine which can be explained by the contribution of a zwitter-ionic dihydroxy resonance form into the total structure of the molecules.
Scifeed alert for new publicationsNever miss any articles matching your research from any publisher
- Get alerts for new papers matching your research
- Find out the new papers from selected authors
- Updated daily for 49'000+ journals and 6000+ publishers
- Define your Scifeed now
Shishkin, O.V.; Gorb, L.; Leszczynski, J. Modeling of the Hydration Shell of Uracil and Thymine. Int. J. Mol. Sci. 2000, 1, 17-27.
Shishkin OV, Gorb L, Leszczynski J. Modeling of the Hydration Shell of Uracil and Thymine. International Journal of Molecular Sciences. 2000; 1(2):17-27.Chicago/Turabian Style
Shishkin, Oleg V.; Gorb, Leonid; Leszczynski, Jerzy. 2000. "Modeling of the Hydration Shell of Uracil and Thymine." Int. J. Mol. Sci. 1, no. 2: 17-27.