Effects of Ionization and Cationization on Intermolecular Proton Transfer Reactions in DNA base Pairs

2003 ◽  
pp. 1231-1255
Author(s):  
Juan Bertran ◽  
Marc Noguera ◽  
Mariona Sodupe
Keyword(s):  
Proton Transfer ◽  
Transfer Reactions ◽  
Base Pairs ◽  
Dna Base ◽  
Intermolecular Proton Transfer ◽  
Dna Base Pairs ◽  
Proton Transfer Reactions

Multiple Proton-Transfer Reactions in DNA Base Pairs by Coordination of Pt Complex

2007 ◽  
Vol 111 (5) ◽  
pp. 1176-1181 ◽  
Author(s):  
Toru Matsui ◽  
Yasuteru Shigeta ◽  
Kimihiko Hirao
Keyword(s):  
Proton Transfer ◽  
Transfer Reactions ◽  
Base Pairs ◽  
Pt Complex ◽  
Dna Base ◽  
Dna Base Pairs ◽  
Proton Transfer Reactions

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.

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.

scholarly journals Electron-driven proton transfer relieves excited-state antiaromaticity in photoexcited DNA base pairs

2020 ◽  
Vol 11 (37) ◽  
pp. 10071-10077 ◽  
Author(s):  
Lucas J. Karas ◽  
Chia-Hua Wu ◽  
Henrik Ottosson ◽  
Judy I. Wu
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Base Pairs ◽  
Dna Base ◽  
Dna Base Pairs

The Watson–Crick A·T and G·C base pairs are not only electronically complementary, but also photochemically complementary.

scholarly journals The A·T(rWC)/A·T(H)/A·T(rH) ↔ A·T*(rwWC)/A·T*(wH)/A·T*(rwH) mutagenic tautomerization via sequential proton transfer: a QM/QTAIM study

RSC Advances ◽  
2018 ◽  
Vol 8 (24) ◽  
pp. 13433-13445 ◽  
Author(s):  
Ol'ha O. Brovarets' ◽  
Kostiantyn S. Tsiupa ◽  
Dmytro M. Hovorun
Keyword(s):  
Proton Transfer ◽  
Base Pair ◽  
Building Block ◽  
Genetic Material ◽  
Base Pairs ◽  
Dna Base ◽  
Dna Base Pairs ◽  
Self Development

We discovered tautomeric wobbling of the classical A·T DNA base pairs. This data evidence, that only a base pair with Watson–Crick architecture can be a building block of the DNA macromolecule as a genetic material, which is able for the evolutionary self-development.

Effect of electronic excitation to intermolecular proton transfer in bulk nitromethane: Tuned parameter SCC-DFTB and first principles study

2015 ◽  
Vol 14 (02) ◽  
pp. 1550013 ◽  
Author(s):  
Feng Guo ◽  
Hong Zhang ◽  
Chao-Yang Zhang ◽  
Xin-Lu Cheng ◽  
Hai-Quan Hu
Keyword(s):  
Proton Transfer ◽  
First Principles ◽  
Density Functional ◽  
Tight Binding ◽  
Transfer Reactions ◽  
Singlet Ground State ◽  
Functional Theory ◽  
Intermolecular Proton Transfer ◽  
Proton Transfer Reactions ◽  
Dynamics Simulations

To understand the reaction mechanism involving hydrogen transfers through hydrogen-bond bridge, we carried out both Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB) calculations of bulk nitromethane and Density Functional Theory (DFT) calculations of singlet ground state/triplet excited state molecular nitromethane using B3LYP functional. Firstly, we tuned the repulsive parameters of the SCC-DFTB method for nitromethane with dataset calculated from DFT at B3LYP/6-311g level. The molecular dynamics simulations are carried out with tuned parameters to get the dynamical properties of the bulk nitromethane, and the static calculations are intended to give energy profile of the reaction process. These calculations indicate the excitation of nitromethane molecule making the proton transfer reactions possible, and lowering the reaction barrier.

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