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MP2 Study on the Stacking Interactions Between 2-Hydroxyadenine and Four DNA Bases

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Abstract

MP2 calculations were used to perform an energy scan of 2-hydroxyadenine (2-OH-A) stacked with four canonical DNA bases. The structures that were studied correspond to potential energy surface points of B-DNA. Eight stacking complexes were analyzed in detail: 5′-2-OH-A/A-3′, 5′-2-OH-A/C-3′, 5′-2-OH-A/G-3′, 5′-2-OH-A/T-3′, 5′-A/2-OH-A-3′, 5′-C/2-OH-A-3′, 5′-G/2-OH-A-3′, and 5′-T/2-OH-A-3′. The stabilization energy, including electron correlation terms, suggests that the 5′-G/2-OH-A-3′ pair is the most stable among all of the studied complexes. The dependence of the stacking energy on the vertical separation and on the twist angle between the two stacked bases were studied in great detail.

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Authors and Affiliations

  1. School of Chemical and Material Engineering, Jiangnan University, Wuxi, 214122, China

    Zaiming Qiu, Yongmei Xia & Haijun Wang

  2. State Key Laboratory of Food Science and Technology, Jiangnan University, Wuxi, 214122, China

    Yongmei Xia

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  1. Zaiming Qiu
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  2. Yongmei Xia
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  3. Haijun Wang
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Correspondence to Haijun Wang.

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Qiu, Z., Xia, Y. & Wang, H. MP2 Study on the Stacking Interactions Between 2-Hydroxyadenine and Four DNA Bases. J Solution Chem 39, 770–777 (2010). https://doi.org/10.1007/s10953-010-9545-6

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  • DOI: https://doi.org/10.1007/s10953-010-9545-6

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