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. 2021 Dec 7;6(50):34823–34831. doi: 10.1021/acsomega.1c05440

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© 2021 The Authors. Published by American Chemical Society

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Comparison of the pK_a error histograms for (a) Asp, (b) Glu, (c) His, and (d) Lys by CpHMD simulations (cyan) and DeepKa (black). ΔpK_a is the deviation of calculated pK_a’s by CpHMD/DeepKa from measured values.