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- Title
Theoretical Comparison of the Stabilities of Hoogsteen and Watson–Crick Conformations for Proton‐bound Base‐pairing of Nucleic Acid Bases and Nucleosides in the Gas Phase.
- Authors
Han, Sang Yun
- Abstract
Highlights from the article: GLO:1CJF/01jun19:bkcs11715-fig-0001.jpg PHOTO (COLOR): Optimized structures for base pairs of [C:G:H]+, [mC:mG:H]+, [dC:dG:H]+, and [rC:rG:H]+ in proton-bound Hoogsteen and WC conformations. Accordingly, the predicted results show that base-pairing by proton-bound Hoogsteen interaction has a greater stabilizing effect on proton-bound complexes than protonation of WC base-pairing, wherein derivatization by sugar rings greatly reduces the energy difference between the two conformations. GLO:1CJF/01jun19:bkcs11715-fig-0002.jpg PHOTO (COLOR): (a) Bar graphs of the average energy differences between proton-bound Hoogsteen and WC conformers, E = E(WC) - E(Hoogsteen) (kcal/mol); E0 (), H (), and G () (298.15 K). From the results, it is noticeable that the base-pairing interaction involved in proton-bound Hoogsteen base-pairing of about 45 kcal/mol is stronger than that of protonated WC base-pairing of about 39 to 43 kcal/mol.
- Subjects
NUCLEIC acids; ISOMERS; NUCLEOSIDES; GUANINE; PROTON transfer reactions; BASE pairs
- Publication
Bulletin of the Korean Chemical Society, 2019, Vol 40, Issue 6, p590
- ISSN
0253-2964
- Publication type
Article
- DOI
10.1002/bkcs.11715