Citation: WU Ying-Xi, WANG Hong-Yan, LIN Yue-Xia. Aqueous Solution Effects on the Proton-Transfer Processes of GC and AT Base Pairs[J]. Acta Physico-Chimica Sinica, ;2014, 30(2): 257-264. doi: 10.3866/PKU.WHXB201312031 shu

Aqueous Solution Effects on the Proton-Transfer Processes of GC and AT Base Pairs

  • Received Date: 10 September 2013
    Available Online: 3 December 2013

    Fund Project: 国家自然科学基金(10974161,11174237),国家重点基础研究发展规划项目(973)(2013CB328904) (10974161,11174237),国家重点基础研究发展规划项目(973)(2013CB328904)四川省科技厅应用基础项目(2013JY0035)资助 (2013JY0035)

  • The effects of the first hydration shell and the bulk solvation effects on the proton-transfer processes of guanine-cytosine (GC) and adenine-thymine (AT) base pairs are studied based on density functional theory, using the B3LYP method and DZP++ basis set. The proton-transfer mechanisms of the GC and AT base pairs in bulk solvation are first single-proton transfer (SPT1) and stepwise double-proton transfer (DPT). When only the first hydration shell surrounded by five water molecules (GC ·5H2O, AT· 5H2O), or both the first hydration shell and bulk solvation effects through polarizable continuum model (PCM) (GC·5H2O+PCM, AT·5H2O+PCM) are considered, only the first single-proton-transfer mechanism (SPT1) is found. The proton- transfer activation energies of the GC and the AT base pairs show that the majority of the hydration effects come from the first hydration shell through hydrogen- bond interactions, therefore the first hydration shell greatly influences the base pair structures and proton-transfer mechanism.

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