Interaction between RNA segment (Adenine-Uracil) and model of protein unit (Formamide): A density-Functional theory study

摘要

Various possible structures of adenine-uracil-formamide hydrogenbond complexes were optimized at 6-311++G(d,p) level, and the binding energies of these complexes were also calculated at DFT B3LYP/6-311++G(d,p) level. Eight stable cyclic structures being involved in the interaction are found on the potential energy surface. By analyzing the structure, NPA charge and interaction energy of complexes, we obtain the most stable geometry structure. The results show that the interactions between formamide and adenine-uracil (A-U) base pair affect the stabilities of the base pairs.