Deuterium isotope effects and fractionation factors of hydrogen-bonded A:T base pairs of DNA |
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Authors: | Vakonakis Ioannis Salazar Miguel Kang Mijeong Dunbar Kim R LiWang Andy C |
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Affiliation: | (1) Departments of Biochemistry & Biophysics, Texas A&M University, College Station, TX, 77843, U.S.A;(2) University of Texas, College of Pharmacy, Austin, TX, 78712, U.S.A |
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Abstract: | Deuterium isotope effects and fractionation factors of N1...H3–N3 hydrogen bonded Watson–Crick A:T base pairs of two DNA dodecamers are presented here. Specifically, two-bond deuterium isotope effects on the chemical shifts of 13C2 and 13C4, 213C2 and 213C4, and equilibrium deuterium/protium fractionation factors of H3, , were measured and seen to correlate with the chemical shift of the corresponding imino proton, H3. Downfield-shifted imino protons associated with larger values of 213C2 and 213C4 and smaller values, which together suggested that the effective H3–N3 vibrational potentials were more anharmonic in the stronger hydrogen bonds of these DNA molecules. We anticipate that 213C2, 213C4 and values can be useful gauges of hydrogen bond strength of A:T base pairs. |
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Keywords: | chemical shift DNA deuterium isotope effect fractionation factors hydrogen bond imino Watson– Crick |
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