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Title: Density functional theory study on the interaction between guanine-cytosine base pair and formamide
Authors: Qin, Mei
Zhao, Gang
Du, Dong-mei
Ma, Ke-sheng
Zhou, Zheng-yu
Keywords: Theoretical chemistry
Density functional calculations
Hydrogen bonds
Issue Date: Oct-2010
Publisher: NISCAIR-CSIR, India
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.
Description: 1332-1338
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.49A(10) [October 2010]

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