. Author manuscript; available in PMC: 2022 Jun 28.

Published in final edited form as: J Chem Inf Model. 2021 May 25;61(6):2916–2925. doi: 10.1021/acs.jcim.1c00217

Table 2.

The details of molecule systems in our DMD simulations, including the number of simulated peptides (System), the type of repeat simulated (Peptide), the corresponding dimension of the cubic simulation box, the number of independent trajectories performed (DMD run), the length of each DMD simulations (Time), and the accumulative total simulation time (Total time).

System	Peptide	Box (nm)	DMD run	Time (μs)	Total time (μs)
1-peptide	R1	7	40	0.6	24
	R2	7	40	0.6	24
	R3	7	40	0.6	24
	R4	7	40	0.6	24
2-peptide	R1	8.5	40	1.6	64
	R2	8.5	40	1.6	64
	R3	8.5	40	1.6	64
	R4	8.5	40	1.6	64