Structural and Electronic Properties of Adenine-Thymine Basepair : A Computational Study

M. Alauddin, T. Debnath, M. Aziz
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Abstract

It is well known that stability of deoxyribo-nucleic acid (DNA) double helix depends on hydrogen bonding (HB) between adenine-thymine and guanine-cytosine. HB plays an important role in molecular systems, particularly in biological systems because all lives on the earth may be viewed as a matter of hydrogen-bonding supramolecular systems. Since HBs have a central role on the mechanism of life phenomena including the structure and functions, it is essential to understand the molecular-level aspects of HB systems. Therefore, we studied the structural properties of adenine-thymine (A-T) basepair theoretically using DFT/B3LYP/6-31G level of theory. Theoretically we found four isomers of A-T basepair and the most stable isomer is one in which adenine and thymine are connected via two hydrogen bonding. The electronic properties were calculated by Time Dependent Density Functional Theory (TD-DFT) approach. Dhaka Univ. J. Sci. 67(1): 51-54, 2019 (January)
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腺嘌呤-胸腺嘧啶碱基对的结构和电子性质:计算研究
众所周知,脱氧核糖核酸(DNA)双螺旋结构的稳定性取决于腺嘌呤-胸嘧啶和鸟嘌呤-胞嘧啶之间的氢键(HB)。HB在分子系统中起着重要的作用,特别是在生物系统中,因为地球上的所有生命都可以被视为氢键超分子系统。由于HB在包括结构和功能在内的生命现象机制中起着核心作用,因此了解HB系统的分子水平方面至关重要。因此,我们从理论上运用DFT/B3LYP/6-31G水平理论研究腺嘌呤-胸腺嘧啶(A-T)碱基对的结构特性。理论上我们发现了A-T碱基对的四种异构体,其中最稳定的异构体是腺嘌呤和胸腺嘧啶通过两个氢键连接的异构体。利用时间依赖密度泛函理论(TD-DFT)计算了电子性质。达卡大学学报(自然科学版)67(1):51- 54,2019 (1)
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