. 2014 Nov 6;118(47):13505–13512. doi: 10.1021/jp5088702

Table 1. Key Distances (Å) Obtained in QM/MM Optimization and the Mean Values along Car–Parrinello Molecular Dynamics Trajectories for MMP-9–Inh^pro and MMP-9–Regasepin1 Complexes^a.

		Glu2H-Cys99S	Glu2O-Cys99S	Zn²⁺-Cys99S	Zn²⁺-His1N	Zn²⁺-His5N	Zn²⁺-His11N	Zn²⁺-Cys101S
MMP-9–Inh^pro	opt	2.24	3.21	2.28	2.01	1.96	1.99
	X-ray		2.95	2.32	2.26	2.05	2.21
	MD	2.22 (0.19)	3.21 (0.17)	2.28 (0.06)	2.10 (0.09)	2.05 (0.07)	2.04 (0.06)
MMP-9–Regasepin1	opt	2.12	3.11	2.29	3.14	2.00	1.99	2.40
	MD	2.24	3.23	2.34	3.57	2.09	2.10	2.43
	10 ps	(0.16)	(0.14)	(0.07)	(0.26)	(0.07)	(0.07)	(0.09)
	MD	2.25	3.23	2.33	3.59	2.08	2.10	2.44
	60 ps	(0.18)	(0.16)	(0.07)	(0.37)	(0.07)	(0.07)	(0.12)

For the latter, results of 10 and 60 ps simulations are presented. Rows with MD data show the mean values and standard deviations (in parentheses).

Table 1. Key Distances (Å) Obtained in QM/MM Optimization and the Mean Values along Car–Parrinello Molecular Dynamics Trajectories for MMP-9–Inhpro and MMP-9–Regasepin1 Complexesa.