Повний конформаційний аналіз молекули 2'-дезоксигуанозину квантово-механічним методом функціонала густини

Abstract

The comprehensive conformational analysis of 2'-deoxycytidine is first done by means of the quantum-chemical density functional method on the MP2/6–311++G(d, p)//DFT B3LYP/6–31G(d, p) theory level. Main geometric, energetic, and polar characteristics are given for all 96 stable conformers, as well as the conformational equilibria under normal conditions.