A theoretical study of the potential energy surfaces for the double proton transfer reaction of model DNA base pairs

2017 ◽  
Vol 19 (6) ◽  
pp. 4802-4808 ◽  
Author(s):  
Chaozheng Li ◽  
Yonggang Yang ◽  
Donglin Li ◽  
Yufang Liu
Keyword(s):  
Proton Transfer ◽  
Potential Energy Surfaces ◽  
Proton Transfer Reaction ◽  
Base Pairs ◽  
Double Proton Transfer ◽  
Dna Base ◽  
Dna Base Pairs ◽  
Dna Base Pair ◽  
Energy Surfaces ◽  
The Double Proton Transfer

The excited-state double proton transfer (ESDPT) mechanism in a model DNA base pair, 7-azaindole (7AI) dimer, has been debated over the years.

scholarly journals Energy Barrier Reduction for the Double Proton-Transfer Reaction in Guanine–Cytosine DNA Base Pair on a Gold Surface

2015 ◽  
Vol 119 (27) ◽  
pp. 15735-15741 ◽  
Author(s):  
R. R. Q. Freitas ◽  
R. Rivelino ◽  
F. de B. Mota ◽  
G. K. Gueorguiev ◽  
C. M. C. de Castilho
Keyword(s):  
Proton Transfer ◽  
Base Pair ◽  
Energy Barrier ◽  
Transfer Reaction ◽  
Gold Surface ◽  
Proton Transfer Reaction ◽  
Double Proton Transfer ◽  
Dna Base ◽  
Dna Base Pair ◽  
The Double Proton Transfer

Excited-State Double Proton Transfer Dynamics of Model DNA Base Pairs: 7-Hydroxyquinoline Dimers

2010 ◽  
Vol 114 (43) ◽  
pp. 11432-11435 ◽  
Author(s):  
Hyeongtaek Lim ◽  
Sun-Young Park ◽  
Du-Jeon Jang
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Base Pairs ◽  
Double Proton Transfer ◽  
Dna Base ◽  
Dna Base Pairs

Solvent effect on the intermolecular proton transfer of the Watson and Crick guanine–cytosine and adenine–thymine base pairs: a polarizable continuum model study

2018 ◽  
Vol 20 (2) ◽  
pp. 1198-1209 ◽  
Author(s):  
Eduardo E. Romero ◽  
Florencio E. Hernandez
Keyword(s):  
Proton Transfer ◽  
Polarizable Continuum Model ◽  
Base Pairs ◽  
Double Proton Transfer ◽  
Model Study ◽  
Dna Base ◽  
Intermolecular Proton Transfer ◽  
Dna Base Pairs ◽  
Polarizable Continuum ◽  
Rare Tautomers

Understanding double proton transfer in rare tautomers and its implication in the promotion of spontaneous mutations in DNA base pairs.

scholarly journals Proton Transfer and Nitro Rotation Tuned Photoisomerization of Artificial Base Pair-ZP

2020 ◽  
Vol 8 ◽  
Author(s):  
Xixi Cui ◽  
Yu Zhao ◽  
Zhibing Li ◽  
Qingtian Meng ◽  
Changzhe Zhang
Keyword(s):  
Proton Transfer ◽  
Gas Phase ◽  
Base Pair ◽  
Potential Energy Surfaces ◽  
Photophysical Properties ◽  
Molecular Vibration ◽  
Base Pairs ◽  
Vibration Effect ◽  
Double Proton Transfer ◽  
Energy Surfaces

Recently, the successful incorporation of artificial base pairs in genetics has made a significant progress in synthetic biology. The present work reports the proton transfer and photoisomerization of unnatural base pair ZP, which is synthesized from the pyrimidine analog 6-amino-5-nitro-3-(1-β-D-2′-deoxyribo-furanosyl)-2 (1H)-pyridone (Z) and paired with its Watson-Crick complement, the purine analog 2-amino-8-(1′-β-D-2′- deoxyribofuranosyl)-imidazo[1,2-a]-1,3,5-triazin-4(8H)-one (P). To explain the mechanism of proton transfer process, we constructed the relaxed potential energy surfaces (PESs) linking the different tautomers in both gas phase and solution. Our results show that the double proton transfer in the gas phase occurs in a concerted way both in S0 and S1 states, while the stepwise mechanism becomes more favorable in solution. The solvent effect can promote the single proton transfer, which undergoes a lower energy barrier in S1 state due to the strengthened hydrogen bond. In contrast to the excited state ultrafast deactivation process of the natural bases, there is no conical intersection between S0 and S1 states along the proton transfer coordinate to activate the decay mechanism in ZP. Of particular relevance to the photophysical properties, charge-transfer character is obviously related to the nitro rotation in S1 state. We characterized the molecular vibration effect on the electronic properties, which reveals the electronic excitation can be tuned by the rotation-induced structural distortion accompanied with the electron localization on nitro group.

Tunnelling effects in the double proton transfer reaction of 2,5-dihydroxy-1,4-benzoquinone

1991 ◽  
Vol 236 (3-4) ◽  
pp. 393-401 ◽  
Author(s):  
M.S. Topaler ◽  
V.M. Mamaev ◽  
Ye.B. Gluz ◽  
V.I. Minkin ◽  
B.Ya. Simkin
Keyword(s):  
Proton Transfer ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Double Proton Transfer ◽  
Tunnelling Effects ◽  
The Double Proton Transfer

Double Proton Transfer using Dissociable Force Fields

2004 ◽  
Vol 57 (12) ◽  
pp. 1223 ◽  
Author(s):  
Sven Lammers ◽  
Markus Meuwly
Keyword(s):  
Proton Transfer ◽  
Potential Energy Surfaces ◽  
Force Fields ◽  
Computing Time ◽  
Alternative Methods ◽  
Zeroth Order ◽  
Barrier Heights ◽  
Double Proton Transfer ◽  
Energy Scaling ◽  
Energy Surfaces

The construction, implementation, and use of dissociable classical force fields are discussed. Starting from zeroth-order interaction potentials for O2H5+ and N2H7+ calculated with MP2/6–311++G**, energy scaling of the potential energy surfaces allows adjustment of quantities such as the barrier heights to describe a range of physical situations observed in realistic systems. As an example, ‘potential morphing’ is used to investigate the dynamics of double proton transfer in 2-pyridone · 2-hydroxypyridine for which previous estimates of the barrier to tautomerization are available. Scaling factors to give barrier heights for double proton transfer between 3.6 and 17.6 kcal mol−1 are chosen to demonstrate the utility of the method to describe a range of different barrier heights and shapes. Considerable savings in computing time can be achieved compared to alternative methods such as mixed quantum/classical methods.

Transient proton transfer of base pair hydrogen bonds induced by intense terahertz radiation

2020 ◽  
Vol 22 (17) ◽  
pp. 9316-9321
Author(s):  
Kaicheng Wang ◽  
Lixia Yang ◽  
Shaomeng Wang ◽  
Lianghao Guo ◽  
Jialu Ma ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Terahertz Radiation ◽  
Base Pair ◽  
Quantum Simulation ◽  
Base Pairs ◽  
Dna Base ◽  
Dna Base Pairs

Intense terahertz radiation was applied to trigger transient proton transfer in DNA base pairs through quantum simulation.

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