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. 2022 Sep 15;126(38):7321–7330. doi: 10.1021/acs.jpcb.2c04899

Table 3. pKa Values for Deprotonation of Asp and Glu in Bulk and SNase Derived from PMFs Computed According to Eq 14 by Biased MS-RMD Simulations.

  SNase Water
Asp computed 8.5 ± 0.2 3.8 ± 0.2
experimental 8.45–9.03b 3.71a
Glu computed 9.3 ± 0.2 4.1 ± 0.2
experimental 8.73–9.28b 4.15a
a

Values from ref (39).

b

Values from ref (42) from chemical denaturation.