Extended Data Fig. 2: Proton transfer free energy profiles in H2O and in D2O at 300 K. | Nature Chemistry

Extended Data Fig. 2: Proton transfer free energy profiles in H2O and in D2O at 300 K.

From: Neural-network-based molecular dynamics simulations reveal that proton transport in water is doubly gated by sequential hydrogen-bond exchange

Extended Data Fig. 2

One-dimensional free energy profile along the reaction coordinate determined from the two-dimensional surface in Fig. 2b and Supplementary Fig. 2 (A) with the revPBE0-D3 NNP and (B) with the B3LYP-D3 NNP, respectively for H2O with nuclear quantum effects (solid orange lines), D2O with nuclear quantum effects (solid purple lines) and H2O with classical nuclei (orange dashes). Shaded regions show the 95% confidence interval derived from 20 independent trajectories.

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