. Author manuscript; available in PMC: 2024 Jun 12.

Published in final edited form as: J Chem Inf Model. 2023 May 30;63(11):3591–3600. doi: 10.1021/acs.jcim.3c00533

Table 1.

The details of molecule systems in our DMD simulations, including the amino acid sequence of each αS repeat (System), the number of residues per chain (Residues per peptide), the number of simulated peptides (Number peptide), the corresponding dimensions of the cubic simulation box (Box size), the length of each DMD simulations (Time), the number of independent DMD simulations performed (DMD run), and the accumulative total simulation time (Total time).

System			Number peptide	Box size (nm)	Time (μs)	DMD run	Total time (μs)
Repeat	Sequence	Residues per peptide	Number peptide	Box size (nm)	Time (μs)	DMD run	Total time (μs)
R1	⁹SKAKEGVVAAA¹⁹	11	10	9.0	1.0	30	30.0
R2	²⁰EKTKQGVAEAA³⁰	11	10	9.0	1.0	30	30.0
R3	³¹GKTKEGVLYVG⁴¹	11	10	9.0	1.0	30	30.0
R4	⁴²SKTKEGVVHGV⁵²	11	10	9.0	1.0	30	30.0
R5	⁵⁷EKTKEQVTNVG⁶⁷	11	10	9.0	1.0	30	30.0
R6	⁶⁸GAVVTGVTAVA⁷⁸	11	10	9.0	1.0	30	30.0
R7	⁷⁹QKTVEGAGSIA⁸⁹	11	10	9.0	1.0	30	30.0