. Author manuscript; available in PMC: 2019 Oct 19.

Published in final edited form as: J Mol Biol. 2018 Aug 28;430(21):4230–4244. doi: 10.1016/j.jmb.2018.08.018

Table 1.

List of parameters and simulated systems used in molecular dynamics simulations.

All-atom MD systems	Phospholipid type	Total atoms	Simulation length
4F-4F (2 molecules)	N/A	5597	100 ns
Aβ40 (2 mols)-4F (2 mols)	N/A	13147	100 ns
Aβ40-^MSPDMPC/DMPS^4:1	8 Aβ40; 152 DMPC; 38 DMPS	117079	100 ns
Coarse-grained MD systems
Aβ40-^MSPDOPC	8 Aβ40; 172 DOPC	29648	3 μs
Aβ40-^MSPDOPS	8 Aβ40; 167 DOPS	29602	3 μs
Aβ40-^MSPPOPC	8 Aβ40; 173 POPC	27215	3 μs
Aβ40-^MSPDOPE	8 Aβ40; 188 DOPE	29824	3 μs
Aβ40-^MSPMitochondria^Inner	DOPC:DOPE:Cholesterol:Cardiolipin (40.8:26.5:12.2:20.4 %); 8 Aβ40	38080	3 μs
Aβ40-^MSPMitochondria^Outer	DOPC:DOPE:Cholesterol:Cardiolipin (58:29:13:0%); 8 Aβ40	37420	3 μs