. Author manuscript; available in PMC: 2023 May 26.

Published in final edited form as: J Phys Chem B. 2022 May 17;126(20):3648–3658. doi: 10.1021/acs.jpcb.2c01254

Table 1:

Simulated systems.

system description		atoms	water molecules	Independent trajectories	simulation length	total sampling
α-synuclein1–140 monomer, (PDB-ID: 1XQ8 model)	w/o SK9	287,045	71,155	3	3.0 μs	9.0 μs
α-synuclein1–140 monomer, (PDB-ID: 1XQ8 model)	w SK9	288,809	71,508	3	3.0 μs	9.0 μs
α-synuclein1–140 monomer, (fully extended conformation)	w/o SK9	284,469	70,512	2	3.0 μs	6.0 μs
α-synuclein1–140 monomer, (fully extended conformation)	w SK9	329,376	81,683	2	3.0 μs	6.0 μs
Rod fibril model (PDB ID: 6CU7, resolved for residues 38–97)	w/o SK9	183,222	58,098	3	0.2 μs	0.6 μs
	w SK9	183,383	57,585	3	0.2 μs	0.6 μs
Extended rod fibril (residue 38–120)	w/o SK9	516,415	168,653	3	0.2 μs	0.6 μs
Extended rod fibril (residue 38–120)	w SK9	516,587	168,273	3	0.2 μs	0.6 μs
Twister fibril model (PDB ID: 6CU8, resolved for residues 43–83)	w/o SK9	177,275	56,889	3	0.2 μs	0.6 μs
	w SK9	177,583	56,525	3	0.2 μs	0.6 μs
Extended twister fibril (residue 38–120)	w/o SK9	324,814	104,900	3	0.2 μs	0.6 μs
Extended twister fibril (residue 38–120)	w SK9	325,049	104,541	3	0.2 μs	0.6 μs
All trajectories						34.8 μs