Unbiased simulations. Unbiased simulations were performed adopting only CHARMM22* 88 force-field. Nine of the input guess structures were solvated and equilibrated at 1 atm and 300 K according to the discussed protocol (vide supra); 1000 ns MD simulations were subsequently performed in NVT ensemble at 300 K for each system. The nine set of data were concatenated for data analysis.