Theoretical analysis of H/D geometric isotope effect on adenine-thymine base pair using multi-component molecular orbital method
Theoretical analysis of H/D geometric isotope effect on adenine-thymine base pair using multi-component molecular orbital method
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DOI：
10.1016/j.theochem.2009.02.011
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发表时间：
2009-10-30
影响因子：
--
通讯作者：
Tachikawa, Masanori
中科院分区：
文献类型：
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作者：
Udagawa, Taro;Tachikawa, Masanori
本文在多组分分子轨道（MC-MO）方法的Hartree-Fock/3-21G**水平上分析了H/D同位素对腺嘌呤(A)-胸腺嘧啶(T) DNA碱基对的影响，该方法可以直接考虑质子/氘核的量子效应。由于质子和氘核在A-T碱基对中量子性质的差异，导致了单体主链结构的几何同位素效应（GIE），以及氢键结构的几何同位素效应（primary和secondary gs）。我们的MC_MO结果清楚地表明量子性质在氢相互作用系统中的重要性。(C) 2009 Elsevier B.V.版权所有
The H/D isotope effect on adenine(A)-thymine(T) DNA base pair has been analyzed at Hartree-Fock/3-21G** level of multi-component molecular orbital (MC-MO) method, which can directly take account of the quantum effect of proton/deuteron. The difference of quantum nature between proton and deuteron in A-T base pair causes the geometric isotope effect (GIE) on the backbone structure of respective monomers, as well as the hydrogen-bonded structure (primary and secondary GIEs). Our MC_MO results clearly suggest the importance of the quantum nature in hydrogen-interacting systems. (C) 2009 Elsevier B.V. All rights reserved.