File Name : figures1.tif

Caption : supplementary figure s1 – interaction strength of mtor residues using mfcc-qm or mm-pbsa approach. mm-pbsa was calculated from simulations with charmm27 or amber99sb force fields. calculations were performed using sav model and solute = 40. to facilitate comparison between distinct methods, energy values were normalized.

File Name : figures2.tif

Caption : supplementary figure s2 – interaction strength of mlst8 residues using mfcc-qm or mm-pbsa approach. mm-pbsa was calculated from simulations with charmm27 or amber99sb force fields. calculations were performed using sav model and the solute = 40. to facilitate comparison between distinct methods, energy values were normalized

File Name : figures3.tif

Caption : supplementary figure s3 – spatial relationship between residues cys133 (mlst8) and met2281(mtor) in crystallographic (green) and md (yellow) structures.