Table 1.

Summary of all simulations reported in this work.

Simulation	Simulation time (ns)	Temperatures (K)	Number of replicas	Size of the simulation box (nm)	Replica exchange probability (%)
Alanine decapeptide (A10) in explicit solvent	126	300–600	44	3.7	23–43
A10 in all implicit solvent models	80	250–600	12	8	28–52
Alanine polypeptide with 25 residues (A25) in explicit solvent	400	300–600	80	5.6	25–45
A25 using model M6/5	200	280–600	24	11.56	55–67
8 chains of peptide with 6 residues	1000	260–500	24	15	41–60
8 chains of peptide with 4 residues	1000	250–500	24	15	35–64