. 2021 Jul 23;17(8):5007–5020. doi: 10.1021/acs.jctc.1c00060

Table 3. HB Distance between the Deuterium and the Oxygen (D_x···O_y, where x and y are the Residues) and r₁ and r₂ (Eqs 22 and 23, Respectively) Obtained from the QM/MM Geometry Optimization of Membrane Systems (8, 14, 16, and 20 ns) and an Isolated System (X^eq)^a.

	DWat402···O_D85	D_Wat401···O_D85	D_PSB···O_Wat402	r₁	D_T89···O_D85	D_Wat402···O_D212	r₂
20 ns	1.63	1.79	1.72	5.13	1.75	2.05	1.33
16 ns	1.58	1.74	1.70	5.02	2.00	2.35	0.68
14 ns	1.60	1.75	1.69	5.04	2.12	2.05	0.87
8 ns	1.61	1.67	1.90	5.18	1.93	1.92	1.33
X^eq	1.61	1.66	1.76	5.03	1.87	2.04	1.12

Units in Å.

Table 3. HB Distance between the Deuterium and the Oxygen (Dx···Oy, where x and y are the Residues) and r1 and r2 (Eqs 22 and 23, Respectively) Obtained from the QM/MM Geometry Optimization of Membrane Systems (8, 14, 16, and 20 ns) and an Isolated System (Xeq)a.