The influence of external electric fields on proton transfer tautomerism in the guanine-cytosine base pair.

ABSTRACT: The Watson-Crick base pair proton transfer tautomers would be widely considered as a source of spontaneous mutations in DNA replication if not for their short lifetimes and thermodynamic instability. This work investigates the effects external electric fields have on the stability of the guanine-cytosine proton transfer tautomers within a realistic strand of aqueous DNA using a combination of ensemble-based classical molecular dynamics (MD) coupled to quantum mechanics/molecular mechanics (QM/MM). Performing an ensemble of calculations accounts for the stochastic aspects of the simulations while allowing for easier identification of systematic errors. The methodology applied in this work has previously been shown to estimate base pair proton transfer rate coefficients that are in good agre

SUBMITTER: Gheorghiu A 

PROVIDER: S-EPMC8330266 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature