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. 2021 Feb 23;23(10):6252–6265. doi: 10.1039/d0cp06218a

The ratio of proton transfer reaction pathways observed in a GC base pair under the influence of an electric field applied along the three principal axes of the hydrogen bonds at 1.00 × 109 V m−1. The orientations for each OEEF direction are shown in Fig. 2. The ratio of reaction pathways is based on the CI-NEB reaction coordinates for 25 QM/MM replicas per electric field direction.

Electric field direction Single proton transfer Double proton transfer
Total Stepwise Concerted
E x 0 25 8 17
E 0 a 1 24 21 3
E +x 14 11 10 1
a

Electric fields in the positive and negative y- and z-directions (E+y, Ey, E+z, and Ez) as well as the weaker electric fields (1.00 × 104 V m−1 and 1.00 × 107 V m−1) exhibit the same ratio of proton transfer reactions as in the E0 case.