Density functional theory study on the interaction between guanine-cytosine base pair and formamide

Abstract

Hydrogen bonding in complexes formed between guanine-cytosine and formamide has been investigated by using density functional theory method at 6-311++G(d, p) level. The binding energies of these complexes have also been calculated at the B3LYP/6-311++G(d, p) level. Thirteen stable cyclic structures involved in the interaction have been found on the potential energy surface. The most stable geometry has been obtained by analysis of the structure, NPA charge and interaction energy of complexes. The results show that the interactions between formamide and guanine-cytosine base pair affect the stabilities of the base pairs.