Biopolymers and cell. 2006; 22 (5): 384 - 389

Comprehensive Conformational Analysis of 2'-Deoxyuridine by Quantum-Chemical Density Functional Method

R.O. Zhurakivsky, D.M. Hovorun

The comprehensive conformational analysis of minor nucleoside 2'-deoxyuridine is first performed by means of quantum-chemical density functional method on MP2/6-311++G(d, p)//DFT B3LYP/6-31G(d, p) theory level. The main geometric, energetic, and polar characteristics are presented for all of its 94 stable conformers as well as conformational equilibriums at normal conditions.

Key words: conformational analysis, nucleosides, deoxyuridine, quantum-chemical method.