Double-proton transfer in adenine-thymine and guanine-cytosine base pairs. A post-Hartree-Fock ab initio study.

@article{Gorb2004DoubleprotonTI,
  title={Double-proton transfer in adenine-thymine and guanine-cytosine base pairs. A post-Hartree-Fock ab initio study.},
  author={Leonid Gorb and Yevgeniy Podolyan and Pawel Dziekonski and W. Andrzej Sokalski and Jerzy Leszczynski},
  journal={Journal of the American Chemical Society},
  year={2004},
  volume={126 32},
  pages={10119-29}
}
The results of a comprehensive study on the double-proton transfer in Adenine-Thymine (AT) and Guanine-Cytosine (GC) base pairs at room temperature in gas phase and with the inclusion of environmental effects are obtained. The double-proton-transfer process has been investigated in the AT and GC base pairs at the B3LYP/6-31G(d) and MP2/6-31G(d) levels of theory. It has been predicted that the hydrogen-bonded bases possess nonplanar geometries due to sp3 hybridization of nitrogen atoms and… CONTINUE READING
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