BMC Bioinformatics

Table 1 Calculated free energies of binding

From: Molecular dynamics and structure function analysis show that substrate binding and specificity are major forces in the functional diversification of Eqolisins

	ΔG⁰ binding / kcal/mol
Protein/Inhibitor complex	PB model	GB model
wt	−78.74 (79.69)^a	−93.27 (93.76)^a
G8A-G41A-G44A-G55A	−45.10 (44.87)^a	−60.24 (59.74)^a
G8A	−76.31	−87.97
G41A	−70.50	−85.14
G44A	−73.16	−87.87
G55A	−57.50	−71.27
W67F	−69.73	−86.64
W67F-L105W	−83.39	−93.54
L105W	− 75.03	−89.68
P72K	−72.82	−86.89
D43A	−78.39	−88.34

^aValues obtained from the analysis of the extended 100 ns trajectories

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