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http://dx.doi.org/10.5012/bkcs.2014.35.12.3532

Temperature and Electric Field Effect on Proton Transfer in Adenine-thymine  

Zhang, Guiqing (School of Physics, Shandong University)
Xie, Shijie (School of Physics, Shandong University)
Publication Information
Bulletin of the Korean Chemical Society / v.35, no.12, 2014 , pp. 3532-3534 More about this Journal
Abstract
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.
Keywords
Proton transfer; Adenine-thymine; Temperature; External electric field;
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