水环境对GC和AT碱基对质子转移的影响

doi:10.3866/PKU.WHXB201312031

Abstract

Abstract:

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.

Key words: Density functional theory, Base pair, Proton-transfer, First hydration shell, Bulk solvation effect

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 Phys. -Chim. Sin. 2014, 30(2), 257-264. doi: 10.3866/PKU.WHXB201312031

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

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