*4.2. Free Peptide Simulations*

We used the ff14SB force field for amino acid sidechains [42] and the ff99SB force field for backbone parameters [43], using the GBneck2 implicit solvent model (igb = 8) [44] to improve sampling efficiency. We ran the simulations for 2 µ*s* using hydrogen mass repartitioning [45] with a 4fs timestep using the Amber molecular dynamics package [46]. A concern with implicit solvents is the bias towards some secondary structure [47]. However, this combination of force field with implicit solvent has shown to be reliable in reproducing the folding of peptide and protein systems [44,48,49].
