TABLE 1.

Simulation parameters

	MNEI	MNEI G-16A
Energy (kJ/mol)	E final(Ef)	E final(Ef)
Protein-protein (total)	−7630.0	−7773.0
Protein-protein (LJ)	−3398.9	−3473.0
Protein-protein (El)	−4231.1	−4361.9
Protein-solvent (total)	−6728.1	−6337.8
	MNEI	MNEI G-16A
Cα-RMSD (nm)—L23 excl.	0.199 (0.0220)	0.233 (0.0282)
Starting box size (Å)	76.9 × 65.5 × 64.7	75.4 × 67.3 × 67.6
Water molecules	10,361	10,716

Standard deviation in parentheses.