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. 2021 Feb 23;17(3):1301–1307. doi: 10.1021/acs.jctc.0c00728

Figure 1.

Figure 1

Convergence of the redox properties for adenosine. (a) Effect of the number of water molecules included in the calculation on the estimated VIE. (b) Distributions of the differences between the vertical oxidation energies as obtained in the reference simulation by removing 50 (orange) or 700 (blue) water molecules with respect to the VIE values including all (1044) the water molecules. (c) Estimated values of the AIE (black line) and VIE (red line) vs the MD trajectory length. (d) Estimated value of the reduction free energy ΔA vs the MD trajectory length.