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. Author manuscript; available in PMC: 2019 Jun 7.
Published in final edited form as: J Phys Chem Lett. 2018 Feb 22;9(6):1179–1184. doi: 10.1021/acs.jpclett.8b00238

Figure 2. Deprotonated state of the nucleophile is stabilized by hydrogen bonding.

Figure 2.

The fraction of deprotonation at different pH for Asp32/Asp228 in BACE1 (a), Glu35/Asp52 in HEWL (b), and Asp19/Asp21 in SNase (c) in the hybrid-solvent CpHMD simulations. Total occupancy of hydrogen bonds formed by the proton donor (blue) and nucleophile (red) carboxylates in BACE1 (d), HEWL (e) and SNase (f) at different simulation pH.