Table 4.

Summary of Atomistic Simulation of the Inhibition of Carbon Nanoparticles (CNPs) on the Fibrillization of Amyloid Peptides, Starting from Oligomers or Protofibrils^a

ref	Peptide	Carbon nanoparticle	Force field	Solvent model	Method	T (K)	Time (ns)	Oligomer or Protofibril
938	Aβ16–22	CNT	Gromos96 43a1	SPC	REMD	310–420	110 ns × 40	8mer
939	Aβ16–22	CNT-(OH)30	Gromos96 43a1	SPC	REMD	310–420	200 ns × 40	8mer, fibrillar β-sheet
940	Aβ16–22	C60, C180	Gromos96 43a1	SPC	REMD	310–420	200 ns × 40	8mer
942	Aβ16–21	Graphene nanosheet	OPLS/AA	SPC	MD	310	1000 ns × 5	Protofibril
945	Aβ42	C60	Gromos96 53a6	SPC	REMD	306–418	340 ns × 54	2mer
946	Aβ42	GO60	Gromos96 53a6	SPC	REMD	306–418	410 ns × 54	2mer
						308–419	500 ns × 54
950	Aβ11–42	CNT-(OH)30	OPLS/AA	TIP4P	MD	310	100 ns × 3	Protofibril
953	Aβ33–42	GO60, GO120	Amber99sb-ILDN	TIP3P	REMD	307–437	400 ns × 54	4mer
954	hIAPP	GO nanosheet	Medusa	Implicit solvent EEF1	DMD	290	50 ns × 10	2mer, 4mer, 6mer
955	hIAPP	GQD	Medusa	Implicit solvent EEF1	DMD	300	400 ns × 2	2mer
957	hIAPP	CNT-(OH)30	OPLS/AA	TIP4P	REMD	306–409	400 ns × 48	2mer, Protofibril
					MD	305–445	400 ns × 48
						310	200 ns × 3
958, 959	hIAPP	C60, C60(OH)8	OPLS/AA	TIP4P	REMD	306–409	360 ns × 48	2mer, Protofibril
		C60(OH)24			MD	310	300 ns × 6
960	αS68–78	C60(OH)4n (n = 0–5, 10)	Medusa	Implicit solvent EEF1	DMD	300	200 ns × 20	10mer

^aAbbreviations: GO, graphene oxide; CNT, carbon nanotube; GQD, graphene quantum dot.