Table 2.

Rescoring of the top six predicted Y1173 peptide conformations predicted by ensemble docking using the MMPBSA method based on 1 ns MD simulation. The RMSD is calculated between the backbone atoms of the central five residues of the modeled peptide to the backbone atoms of the five-residue peptide portion of the bi-substrate in the structure 2GS6.

Conf.	ΔŪMM (Kcal/mol)	ΔW̄PB (Kcal/mol)	ΔW̄SA (Kcal/mol)	ΔḠtrans (− TΔS̄trans) (Kcal/mol)	ΔḠrot (− TΔS̄rot) Kcal/mol)	ΔḠtotal (Kcal/mol)	RMSD to bi-substrate (Å)
1	−436.5	394.6	−8.0	5.9	4.5	−39.4	9.6
2	−238.0	217.1	−6.9	4.7	4.3	−18.8	10.0
3	−243.8	226.2	−8.1	5.4	4.3	−16.1	7.9
4	−114.2	111.8	−7.4	5.1	3.9	−0.7	10.6
5	−297.0	241.3	−7.1	5.3	4.7	−52.8	3.6
6	−250.1	228.5	−8.0	5.4	4.3	−19.9	9.7