Orbital SCF energies in the double proton transfer of the adenine-thymine base pair

1983 ◽  
Vol 2 (4) ◽  
pp. 1081-1088
Author(s):  
J. Marañon ◽  
H. Grinberg
Keyword(s):  
Proton Transfer ◽  
Base Pair ◽  
Double Proton Transfer ◽  
The Double Proton Transfer ◽  
Adenine Thymine

scholarly journals The influence of base pair tautomerism on single point mutations in aqueous DNA

2020 ◽  
Vol 10 (6) ◽  
pp. 20190120
Author(s):  
A. Gheorghiu ◽  
P. V. Coveney ◽  
A. A. Arabi
Keyword(s):  
Proton Transfer ◽  
Base Pair ◽  
Single Point ◽  
Point Mutations ◽  
Base Pairs ◽  
Single Proton ◽  
Double Proton Transfer ◽  
Wide Range ◽  
Single Point Mutations ◽  
The Double Proton Transfer

The relationship between base pair hydrogen bond proton transfer and the rate of spontaneous single point mutations at ambient temperatures and pressures in aqueous DNA is investigated. By using an ensemble-based multiscale computational modelling method, statistically robust rates of proton transfer for the A:T and G:C base pairs within a solvated DNA dodecamer are calculated. Several different proton transfer pathways are observed within the same base pair. It is shown that, in G:C, the double proton transfer tautomer is preferred, while the single proton transfer process is favoured in A:T. The reported range of rate coefficients for double proton transfer is consistent with recent experimental data. Notwithstanding the approximately 1000 times more common presence of single proton transfer products from A:T, observationally there is bias towards G:C to A:T mutations in a wide range of living organisms. We infer that the double proton transfer reactions between G:C base pairs have a negligible contribution towards this bias for the following reasons: (i) the maximum half-life of the G*:C* tautomer is in the range of picoseconds, which is significantly smaller than the milliseconds it takes for DNA to unwind during replication, (ii) statistically, the majority of G*:C* tautomers revert back to their canonical forms through a barrierless process, and (iii) the thermodynamic instability of the tautomers with respect to the canonical base pairs. Through similar reasoning, we also deduce that proton transfer in the A:T base pair does not contribute to single point mutations in DNA.

Effects of π-expansion, an additional hydroxyl group, and substitution on the excited state single and double proton transfer of 2-hydroxybenzaldehyde and its relative compounds: TD-DFT static and dynamic study

2019 ◽  
Vol 43 (48) ◽  
pp. 19107-19119 ◽  
Author(s):  
Chanatkran Prommin ◽  
Khanittha Kerdpol ◽  
Tinnakorn Saelee ◽  
Nawee Kungwan
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Photophysical Properties ◽  
Dynamic Study ◽  
Hydroxyl Group ◽  
Single Proton ◽  
Double Proton Transfer ◽  
Td Dft ◽  
The Double Proton Transfer

The effects of π-expansion, an extra hydroxyl group, and substituents on the photophysical properties, the excited state single proton transfer and the double proton transfer of 2-hydroxybenzaldehyde and its relatives have been theoretically investigated using TD-DFT.

scholarly journals Double-Proton-Transfer Reaction in Guanine-Cytosine Base Pair Embedded in B-Form DNA

2013 ◽  
Vol 29 (06) ◽  
pp. 1233-1239 ◽  
Author(s):  
LIN Yue-Xia ◽  
◽  
WANG Hong-Yan ◽  
GAO Si-Min ◽  
WU Ying-Xi ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Base Pair ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Double Proton Transfer
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