Table 1. Structural Parameters of the Peptide.

Tt/Tra (K/K)	RMSDb (nm)	RMSFc (nm)	nHBPPd	nHBPWe	nHBWWf	rgyrg (nm)	H2Th (nm)	ncl.5%i	ncl.95%j
700/700	0.287 ± 0.001	0.29 ± 0.15	0.07 ± 0.03	9.43 ± 0.01	1.17 ± 0.04	0.599 ± 0.001	1.33 ± 0.01	0	2855
600/600	0.279 ± 0.002	0.28 ± 0.15	0.10 ± 0.04	9.90 ± 0.02	1.26 ± 0.05	0.599 ± 0.002	1.28 ± 0.01	0	1850
500/500	0.261 ± 0.002	0.28 ± 0.15	0.20 ± 0.07	10.40 ± 0.03	1.37 ± 0.05	0.561 ± 0.002	1.21 ± 0.01	0	742
400/400	0.243 ± 0.004	0.27 ± 0.14	0.36 ± 0.11	11.31 ± 0.04	1.52 ± 0.05	0.548 ± 0.002	1.16 ± 0.01	2	380
300/300	0.209 ± 0.008	0.24 ± 0.14	0.71 ± 0.14	12.38 ± 0.09	1.72 ± 0.06	0.526 ± 0.002	1.13 ± 0.02	4	80
300/400	0.203 ± 0.009	0.23 ± 0.13	0.84 ± 0.14	12.13 ± 0.10	1.61 ± 0.06	0.520 ± 0.002	1.11 ± 0.02	4	69
300/500	0.215 ± 0.010	0.25 ± 0.13	0.85 ± 0.16	11.85 ± 0.12	1.48 ± 0.08	0.520 ± 0.003	1.10 ± 0.02	5	72
300/600	0.186 ± 0.010	0.22 ± 0.12	1.25 ± 0.20	10.70 ± 0.11	1.35 ± 0.07	0.501 ± 0.002	1.04 ± 0.01	5	26
300/700	0.184 ± 0.012	0.22 ± 0.12	1.54 ± 0.22	10.09 ± 0.10	1.24 ± 0.07	0.493 ± 0.002	1.00 ± 0.02	5	26

^aTranslational (T_t) and rotational (T_r) temperatures of the solvent during MD simulation.

^bAverage trajectory root mean square deviation (RMSD) value compared to the experimentally determined peptide reference structure.^24,25

^cAverage trajectory root mean square fluctuations (RMSF) of the peptide backbone.

^dAverage number of native structure-forming intrapeptide hydrogen bonds.

^eAverage number of intermolecular hydrogen bonds between the peptide and water molecules.

^fAverage number of intermolecular hydrogen bonds between the water molecules per molecule.

^gAverage peptide radius of gyration.

^hAverage head-to-tail distance of the peptide.

ⁱNumber of peptide structural clusters that are stable for at least 5% of the simulation time.

^jNumber of structural clusters that encompass 95% of the trajectory.