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Is tautomerization relevant to the existence of mispaired cytosine-guanine (c-g)?

Author: 
Basumatary, J., Deka, R. P., Barman, T. K., Deka, J. and Medhi, C.
Subject Area: 
Physical Sciences and Engineering
Abstract: 

The pairing of guanine(G) and cytosine(C) in a different manner from the Watson Crick(WC) type CG have been investigated by using DFT (B3LYP/6-31+G(d,p)) calculations. Certain sites of G and C in WC GC are very sensitive to proton that may result destabilization of hydrogen bonds . Several tautomers may be formed by destabilizing WC CG due to the effect of proton. Subsequently paring of tautomers through H-bonding in a different manner might lead to mispaired CG. The possibility of transforming WC CG directly to mispaired CG has been explored from the potential energy scan, but we have found large activation energies ranging from 40.946 kcal/mol to 71.347 kcal/mol in most cases except for CG-P7 and CG-P3. Hence, the tautomerization reaction might be the feasible pathway for generating mispaired CG.

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