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

Bulletin of the Korean chemical society

Guiqing Zhang¹  Shijie Xie¹ 

关键词: Proton transfer;    Adenine-thymine;    Temperature;    External electric field;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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.

【 授权许可】

Unknown