Biopolym. Cell. 2007; 23(1):45-53.
Molecular Biophysics
Complete conformational analysis of deoxyadenosine by density
functional theory
1Zhurakivsky R. O., 2Hovorun D. M.
- Taras Shevchenko National University of Kyiv
64, Volodymyrska Str., Kyiv, Ukraine, 01033 - Institute of Molecular Biology and Genetics, NAS of Ukraine
150, Akademika Zabolotnoho Str., Kyiv, Ukraine, 03680
Abstract
For the first time the comprehensive conformational analysis of
2'-deoxyadenosine is performed by means of the quantum-chemical
density functional method on MP2/6-311++G(d, p)//DFT
B3LYP/6-31G(d, p) theory level. Main geometric, energetic, and
polar characteristics for all of its 88 stable conformers as well as
conformational equilibrium at normal conditions are presented.
Keywords: deoxyadenosine, conformational analysis, quantumchemical calculations
Full text: (PDF, in Ukrainian)
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