. Author manuscript; available in PMC: 2022 Feb 24.

Published in final edited form as: Chem Rev. 2021 Feb 5;121(4):2545–2647. doi: 10.1021/acs.chemrev.0c01122

Table 1.

Computational Studies on Monomers and Oligomers of Aβ Alloforms in Solution after 2015

ref	force field	Solvent model	Method	Time scale	Aβ alloform	Oligomer size
Rosenman⁴¹⁹	OPLS-AA/L	TIP3P-Ew	REMD	52 μs	Aβ42	1
	AMBER99SB-ILDM	TIP4P
	CHARMM22*	TIP3P
Weber⁴¹⁶	AMBER FF99SB	TIP3P	REMD	5.28 μs	Aβ42	1
Weber⁴¹⁶	CHARMM22/CMAP
Carballo-Pacheco.⁴⁷⁶	OPLS, AMBER99SB, AMBER99SB-ILDN, AMBER99SBILDN-NMR, CHARMM22*	TIP3P	REMD	6.4 μs	Aβ42	1
Carballo-Pacheco.⁴⁷⁶		TIP4P-Ew
Meng⁴²⁸	AMBER99SB	TIP4P/2005	REMD	740 ns	Aβ42, Aβ40	1
Krupa⁴¹⁸	AMBER14SB	TIP3P	REMD	28.8 μs	Aβ42	1
	AMBER14SB_IDPS
	AMBER99SB
	CHARMM36
	CHARMM36m
Thu⁴³⁵	OPLS	GB	REMD	6 μs	Aβ42 and 19 variants	1
Frigori⁴³⁸	Charmm22*	TIP4P/Ew	REMD	19.2 μs	Aβ42, Aβ40	1
Aggarwal⁴³⁴	AMBER99SBILDN	SP C/E	MD	100 ns	Aβ42 and 5 variants	1
Li⁴⁶⁸	AMBER99SB	GB	REMD	8 μs	Aβ40, Aβ40-A2 V and tautomer	1
Liu⁴⁶⁹	AMBER99SB-ILDN	TIP3P	MD	0.4–1.8 μs	Aβ42	1
Bhattacharya⁴²⁶	CHARMM36, CHARMM22*, CHARMM36m, AmberA03, AmberA03Ws	mTIP3P, TIP4P, TIP4P-D, TIP4P-Ew	MD	33 μs	Aβ42	1
Robustelli⁴⁶⁵	AMBER99SB-ILDN, CHARMM22	TIP3P	MD	30 μs	Aβ40	1
	CHARMM36m, AMBER03ws, AMBER99SB-ILDN	TIP4P-D
	AMBER99SB-disp
Zhang⁴⁴⁰	AMBER99SB-ILDN	TIP3P	MD	4 μs	Aβ42	2
Man⁴⁴⁴	AMBER99SB-ILDN	TIP3P	REMD	25 μs	Aβ42 WT, S8C	2
Man⁴⁴⁵	OPLS-AA, CHARMM22, AMBER99SB-ILDN, AMBERSB14	TIP3P	REMD	36 μs	Aβ42	2
Nguyen⁴⁴⁸	CHARMM22*	TIP3P	REMD	24 μs	Aβ40, Aβ40-A2 V	2
Nguyen⁴⁴⁷	CHARMM22*	TIP3P	REMD	24 μs	Aβ40-A2T	2
Cao⁴⁴⁹	PACE	MARTINI	REMD	2.7 ms	Aβ40	2
Hashemi⁴⁷⁰	AMBER99SB-ILDN	TIP3P	MD	4 μs	Aβ40	2
Das⁴⁴³	OPLS-AA	TIP3P	REMD	51.2 μs	Aβ42, Aβ42-A2T	2
Sharma⁴⁶⁷	CHARMM36	TIP3P	MD+REMD	1.5 μs	Aβ42-WT, Aβ42-A2 V, Aβ42-A2T	2
Mehrazmaal⁴⁴²	GROMOS96–53a5	SPC	MD	9.5 μs	Aβ42	2
Mehrazmaal⁴⁴²	AMBER99SB-ILDN
Press-Sandler⁴⁷¹	CHARMM36/CMAP	TIP3P	MD	200 ns	Aβ42	2
Nguyen⁴⁵¹	UNRES AMBER99SB-ILDN, OPLS-AA/L	TIP3P, TIP4P	MD+REMD	50 μs	Aβ42	4
Xi⁴⁵⁸	CHARMM36	TIP3P	MD	800 ns	Aβ42	3–4
Nguyen⁴⁵⁹	AMBER99SB-ILDN, OPLS, AMBER99SB, CHARMM36m	TIP3P, TIP3P-modified, DISP	REMD	101.9 μs	Aβ40, Aβ42	4
Man⁴⁶⁴	AMBER14SB	TIP3P	MD	22.5 μs	Aβ42	2–4
Zhang⁴⁵³	DMD4B-HYDRA		DMD	21.6 μs	Aβ40, Aβ42	32
Voelker⁴⁵⁶	OPLS-AA	TIP3P, SPCE	MD	24.35 μs	Aβ40, Aβ42	1–5
Barz⁴⁶³	OPLS-AA	GBSA	MD	2.5 μs	Aβ42, Aβ40	20
Zheng⁴⁶¹	AWSEM		MD, umbrella sampling		Aβ40	1–8
Zheng⁴⁶²	AWSEM		MD, umbrella sampling	1 μs	Aβ42	1–8