Table 4.

Mean deviations (〈dev〉), rmsd values (kcal/mol), and correlation coefficients between groups of results and corresponding experimental data

	Trypsin	Thrombin	uPA	Trypsin + uPA	All
QMPFF
〈dev〉	0.2	0.0	0.3		0.2
rmsd	0.9	1.2	0.9		1.0
R2	0.998	0.98	0.81		0.90
MMFF
〈dev〉	−0.4	−1.9	−0.3	−0.3	−0.9
rmsd	1.4	5.0	2.1	1.8	3.2
R2	0.23	0.17	0.11	0.13	0.12