Before revision:  MD provided a wealth of information about interactions between the MTSL and the residues of the protein and  on the different motional contributions to the overall dynamics of the MTSL . Data obtained from MD were seen to be in good agreement with those obtained from QM but the dynamics of the system revealed more interactions than those observed from QMmethods .
After revision:  MD provided a wealth of information about interactions between the MTSL and the residues of the protein and on the different motional contributions to the overall dynamics of the MTSL . Data obtained from MD were in good agreement with those obtained from QM but the dynamics of the system revealed more interactions than those observed from QMmethods .