Biopolymers and cell. 2007; 23 (1): 45 - 54

Complete conformational analysis of deoxyadenosine by density functional theory

R. O. Zhurakivsky, D. M. Hovorun

    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, quantum-chemical calculations.