| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5417063 | Journal of Molecular Structure: THEOCHEM | 2009 | 4 Pages |
Abstract
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.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Taro Udagawa, Masanori Tachikawa,