Interaction between RNA segment (adenine‐uracil) and model of protein unit (formamide): A density‐functional theory study |
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| Authors: | Ke‐Sheng Ma Jin‐Mao You Zheng‐Yu Zhou Chun‐Fang Su Xiang‐Xiang Wang |
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| Institution: | 1. Northwest Plateau Institute of Biology, Chinese Academy of Science, Xining 810001, People's Republic of China;2. Department of Chemistry, Qufu Normal University, Shandong, Qufu 273165, People's Republic of China |
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| Abstract: | Various possible structures of adenine‐uracil‐formamide hydrogen‐bond 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. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 |
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| Keywords: | hydrogen bonding density‐functional theory formamide adenine‐uracil |
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