Theoretical investigation of the proton transfer mechanism in guanine-cytosine and adenine-thymine base pairs

2012 ◽  
Vol 137 (19) ◽  
pp. 195101 ◽  
Author(s):  
Shiyan Xiao ◽  
Lei Wang ◽  
Yuan Liu ◽  
Xiangsong Lin ◽  
Haojun Liang
Keyword(s):  
Proton Transfer ◽  
Theoretical Investigation ◽  
Transfer Mechanism ◽  
Base Pairs ◽  
Adenine Thymine

External electric field promotes proton transfer in the radical cation of adenine–thymine

2016 ◽  
Vol 30 (21) ◽  
pp. 1650276 ◽  
Author(s):  
Guiqing Zhang ◽  
Shijie Xie
Keyword(s):  
Electric Field ◽  
Proton Transfer ◽  
External Electric Field ◽  
Radical Cation ◽  
Base Pair ◽  
Low Temperatures ◽  
Room Temperature ◽  
Theoretical Calculations ◽  
Base Pairs ◽  
Adenine Thymine

According to [Formula: see text] measurements, it has been predicted that proton transfer would not occur in the radical cation of adenine–thymine (A:T). However, recent theoretical calculations indicate that proton transfer takes place in the base pair in water below the room temperature. We have performed simulations of proton transfer in the cation of B-DNA stack composed of 10 A:T base pairs in water from 20 K to 300 K. Proton transfer occurs below the room temperature, meanwhile it could also be observed at the room temperature under the external electric field. Another case that interests us is that proton transfer bounces back after [Formula: see text][Formula: see text]300 fs from the appearance of proton transfer at low temperatures.

Theoretical investigation on proton transfer mechanism of hydrated melamine

2011 ◽  
Vol 964 (1-3) ◽  
pp. 218-233 ◽  
Author(s):  
Linlin Bai ◽  
Shihai Yan ◽  
Huiqing Ma ◽  
Siwei Bi
Keyword(s):  
Proton Transfer ◽  
Theoretical Investigation ◽  
Transfer Mechanism

Solvent effects on electron-driven proton-transfer processes: adenine–thymine base pairs

2012 ◽  
Vol 14 (25) ◽  
pp. 8981 ◽  
Author(s):  
Monika Dargiewicz ◽  
Malgorzata Biczysko ◽  
Roberto Improta ◽  
Vincenzo Barone
Keyword(s):  
Proton Transfer ◽  
Solvent Effects ◽  
Base Pairs ◽  
Transfer Processes ◽  
Adenine Thymine

Double-Proton Transfer in Adenine−Thymine and Guanine−Cytosine Base Pairs. A Post-Hartree−Fock ab Initio Study

2004 ◽  
Vol 126 (32) ◽  
pp. 10119-10129 ◽  
Author(s):  
Leonid Gorb ◽  
Yevgeniy Podolyan ◽  
Pawel Dziekonski ◽  
W. Andrzej Sokalski ◽  
Jerzy Leszczynski
Keyword(s):  
Proton Transfer ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Base Pairs ◽  
Hartree Fock ◽  
Double Proton Transfer ◽  
Adenine Thymine

Effects of Hydration on the Proton Transfer Mechanism in the Adenine−Thymine Base Pair

2009 ◽  
Vol 113 (27) ◽  
pp. 7892-7898 ◽  
Author(s):  
J. P. Cerón-Carrasco ◽  
A. Requena ◽  
C. Michaux ◽  
E. A. Perpète ◽  
D. Jacquemin
Keyword(s):  
Proton Transfer ◽  
Base Pair ◽  
Transfer Mechanism ◽  
Adenine Thymine
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