scholarly journals Atomistic mechanisms of the tautomerization of the G·C base pairs through the proton transfer: quantum-chemical survey

2021 ◽  
Vol 27 (12) ◽  
Author(s):  
Ol’ha O. Brovarets’ ◽  
Alona Muradova ◽  
Dmytro M. Hovorun
Keyword(s):  
Proton Transfer ◽  
Quantum Chemical ◽  
Base Pairs

scholarly journals Atomistic Mechanisms of The Tautomerization of The G·C Base Pairs Through The Proton Transfer: Quantum-Chemical Survey

2021 ◽  
Author(s):  
Ol'ha Brovarets' ◽  
Alona Muradova ◽  
Dmytro Hovorun
Keyword(s):  
Spatial Structure ◽  
Proton Transfer ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Free Energies ◽  
Base Pairs ◽  
Rna Molecules ◽  
Dna And Rna ◽  
Dissociative Processes

Abstract This study is devoted to the investigation of the G·C*tO2(WC)↔G*NH3·C*t(WC), G·C*O2(WC)↔G*NH3·C*(WC) and G*·C*O2(WC)↔G*NH3·C(wWC)↓ tautomerization reactions occurring through the proton transfer, obtained at the MP2/6-311++G(2df,pd)//B3LYP/6-311++G(d,p) level of theory in gas phase under normal conditions (T=298.15 K). These reactions lead to the formation of the G*NH3·C*t(WC), G*NH3·C*(WC) and G*NH3·C(wWC)↓ base pairs by the participation of the G*NH3 base with NH3 group. Gibbs free energies of activation for these reactions are 6.43, 11.00 and 1.63 kcal·mol-1, respectively. All of these tautomerization reactions are dipole active. Finally, we believe that these non-dissociative processes, which are tightly connected with the tautomeric transformations of the G·C base pairs, play outstanding role in the supporting of the spatial structure of the DNA and RNA molecules with various functional purposes.

scholarly journals Aqueous Solution Effects on the Proton-Transfer Processes of GC and AT Base Pairs

2014 ◽  
Vol 30 (2) ◽  
pp. 257-264
Author(s):  
WU Ying-Xi ◽  
◽  
WANG Hong-Yan ◽  
LIN Yue-Xia
Keyword(s):  
Aqueous Solution ◽  
Proton Transfer ◽  
Base Pairs ◽  
Transfer Processes

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
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