One-electron oxidation and redox potential of nucleobases and deoxyribonucleosides computed by QM/MM simulations

摘要

Our work provides a simple method in QM/MM simulations to estimate one-electron oxidation and redox potential of DNA components using linear response approximation. The standard one-electron oxidation and redox potential of four deoxyribonucleosides (dRNs) and their nucleobases are computed using the referenced quantities from present and previous QM/MM computations. The computational oxidation potentials of dA and dG agree with experimental values. The orders of dRN oxidation and reduction potential are dG < dA < dC approximate to dT and dA approximate to dG < dC approximate to dT separately. Our results suggest that ribose produces large effect on reduction potential and has a small contribution to oxidation potential of dA, dG, and dC.