Feasibility of occurrence of different types of protonated base pairs in RNA: a quantum chemical study

2014 ◽  
Vol 16 (34) ◽  
pp. 18383-18396 ◽  
Author(s):  
Antarip Halder ◽  
Sukanya Halder ◽  
Dhananjay Bhattacharyya ◽  
Abhijit Mitra
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Charge Redistribution ◽  
Base Pairs ◽  
Different Types ◽  
Induced Charge

How the thermodynamic barrier associated with the protonation of a nucleobase is overcome in the context of RNA may be understood by considering protonation induced charge redistribution in the nucleobases and base pairs.

Water-Mediated Base Pairs in RNA:  A Quantum-Chemical Study

2000 ◽  
Vol 104 (47) ◽  
pp. 11177-11187 ◽  
Author(s):  
M. Brandl ◽  
M. Meyer ◽  
J. Sühnel
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Base Pairs

IMPORTANCE OF CHARGE TRANSFER EXCITATIONS IN DNA ELECTRON SPECTRUM: A ZINDO SEMIEMPIRICAL QUANTUM-CHEMICAL STUDY

2004 ◽  
Vol 18 (16) ◽  
pp. 825-831 ◽  
Author(s):  
E. B. STARIKOV
Keyword(s):  
Charge Transfer ◽  
Quantum Chemical ◽  
Spectral Band ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Molecular Orbitals ◽  
Base Pairs ◽  
Purine Base ◽  
Dna Conformations

Electron spectra of DNA model compounds, adenosine-thymidine and guanosine-cytidine nucleoside base pairs, as well as the relevant homogeneous stacked base pair steps in A-DNA and B-DNA conformations, were investigated using ZINDO semiempirical quantum-chemical method. This work confirms that, in DNA with intact Watson–Crick hydrogen bonding and base stacking, the highest occupied molecular orbitals (HOMO) are residing on purine base residues, whereas the lowest unoccupied molecular orbitals (LUMO) — on pyrimidine base residues. In general, the present results are satisfactorily comparable with the available experimental data. The role of charge transfer excitations in the polymer DNA 260 nm spectral band is discussed.

A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene de-rivatives

2018 ◽  
Vol 59 (1) ◽  
pp. 51-53
Author(s):  
M. V. Makarova ◽  
◽  
S. G. Semenov ◽  
R. R. Kostikov ◽  
◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study
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