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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 12
BKCSDE 35(12)
December 20, 2014 

Temperature and Electric Field Effect on Proton Transfer in Adenine-thymine
Guiqing Zhang*, Shijie Xie
Proton transfer, Adenine-thymine, Temperature, External electric field
In theoretical simulations of proton transfer in DNA, environmental factors nearly have not been considered. In our calculations, using QM/MM method on the basis of CP2K, proton transfer on adenine-thymine base pair is studied in water, at wide scope temperature, and under the external electric field. Our results indicate that the external electric field induces the proton transfer at room temperature, and its intensity and temperature have some effect on hole localization and proton transfer.
3532 - 3534
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