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. 2021 Jun 18;9:692200. doi: 10.3389/fchem.2021.692200

TABLE 2.

The averaged RESP charge of zinc ion and its ligated atoms in the MD simulation. The unit of charge is e.

1ZIN (CCCC)	Coordinated atoms	Zn²⁺	Sγ@C5	Sγ@C8	Sγ@C25	Sγ@C28
	NN/MM-RESP-MBG	1.25	−0.85	−0.87	−0.86	−0.84
	Amber	2	−0.88	−0.88	−0.88	−0.88
2L30 (CCCH)	Coordinated atoms	Zn²⁺	Sγ@C5	Sγ@C8	N^δ@H37	Sγ@C40
	NN/MM-RESP-MBG	0.98	−0.87	−0.95	−0.41	−0.81
	Amber	2	−0.88	−0.88	−0.57	−0.88
1AAY (CCHH)	Coordinated atoms	Zn²⁺	Sγ@C5	Sγ@C10	N^ε@H23	N^ε@H27
	NN/MM-RESP-MBG	0.83	−0.82	−0.81	−0.37	−0.42
	Amber	2	−0.88	−0.88	−0.57	−0.57
1HFS (HHHO)	Coordinated atoms	Zn²⁺	N^ε@H64	O^δ1/O^δ2@D66	N^ε@H78	N^δ@H92
	NN/MM-RESP-MBG	0.98	−0.51	−0.64/−0.87	−0.43	−0.38
	Amber	2	−0.57	−0.88	−0.57	−0.57