DFT and MP2 investigations on the hydrogen bonding interaction between 5,6-dihydrothymine and dna bases: A, C, G, T

Autor:	Yongmei Xia, Haijun Wang, H. Z. Cai, H. L. Wang, Z. M. Qiu
Rok vydání:	2012
Předmět:	Hydrogen bond Base pair Guanine Nucleobase Thymine Inorganic Chemistry chemistry.chemical_compound Crystallography chemistry Computational chemistry Materials Chemistry Dihydrothymine Physical and Theoretical Chemistry DNA Cytosine
Zdroj:	Journal of Structural Chemistry. 53:1037-1045
ISSN:	1573-8779 0022-4766
DOI:	10.1134/s0022476612060042
Popis:	5,6-Dihydrothymine (DHT) is a nucleobase lesion induced by the action of ionizing radiation on thymine residue in DNA. In this work, we present the hydrogen bonding base pairs involving 5,6-dihydrothymine bound to four bases in DNA: adenine (A), cytosine (C), guanine (G), and thymine (T). Full geometry optimizations are performed for the studied complexes by the B3LYP method. Interaction energies are corrected for the basis set superposition error, using the full Boys-Bernardi counterpoise correction scheme. Hydrogen bonding patterns of these base pairs are characterized using NBO and AIM analysis. According to the calculated binding energies and structural parameters, the stability of the base pairs decrease in the following order: DHT:G ∼ DHT:A > DHT:C > DHT:T.
Databáze:	OpenAIRE
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