. 2014 Feb 5;10(3):1341–1352. doi: 10.1021/ct401042b

Table 1. Calculated pK_a Values for Acid-Range Titratable Residues in HEWL Using the Proposed Method for a ca. 150 ns Simulation and a ca. 120 ns Simulation^a.

simulation
residue	150 ns	120 ns	implicit	experiment
Glu 7	3.37	3.31	3.85	2.6
His 15	6.38	6.32	5.79	5.5
Asp 18	2.83	2.89	2.49	2.8
Glu 35	6.27	6.32	3.65	6.1
Asp 48	2.31	1.92	2.47	1.4
Asp 52	2.24	2.63	3.37	3.6
Asp 66	1.87	1.81	1.50	1.2
Asp 87	2.02	2.06	2.98	2.2
Asp 101	4.36	4.25	2.32	4.5
Asp 119	1.53	1.53	1.74	3.5
RMSE	0.92	0.82	1.32

Experimental values are taken from ref (49). Implicit solvent results are shown for comparison. (Results are shown for the final 500 ns of the 600 ns implicit solvent simulation).

Table 1. Calculated pKa Values for Acid-Range Titratable Residues in HEWL Using the Proposed Method for a ca. 150 ns Simulation and a ca. 120 ns Simulationa.

Table 1. Calculated pK_a Values for Acid-Range Titratable Residues in HEWL Using the Proposed Method for a ca. 150 ns Simulation and a ca. 120 ns Simulation^a.