Table 1.

Constructed Zn²⁺-Aβ_1-42 oligomers based on Lührs’s model (29), Zirah’s model (18), Gaggelli’s model (22), and Minicozzi’s model (23)

Model no.	Model*	Residues coordinate to Zn2+	Conformational organization	Conformational energy†, kcal/mol	Population‡, %	Fig.
M1	Zirah–Lührs	H6, E11, H13, H14	Parallel	−12065.4 (160.2)	15	1 and S1
M2	Zirah–Lührs	H6, E11, H13, H14	Parallel	—	—	1 and S1
M3	Zirah–Lührs	H6, E11, H13, H14	Antiparallel	−11941.6 (177.6)	13	1 and S1
M4	Zirah–Lührs	H6, E11, H13, H14	Antiparallel	−11886.4 (170.8)	11	S1
M5	Zirah–Lührs	H6, E11, H13, H14	Antiparallel	−11517.7 (188.2)	5	S1
M6	Gaggelli–Lührs	D1, H6, E11, H14	Parallel	−11813.2 (159.3)	11	1 and S2
M7	Gaggelli–Lührs	D1, H6, E11, H13, H14	Parallel	−11791.6 (170.9)	11	1 and S2
M8	Gaggelli–Lührs	D1, H6, E11, H13, H14	Parallel	−11481.4 (196.5)	5	S2
M9	Gaggelli–Lührs	D1, H6, E11, H13, H14	Parallel	−11396.3 (183.6)	5	S2
M10	Gaggelli–Lührs	D1, H6, E11, H13, H14	Antiparallel	−11351.4 (187.0)	5	S2
M11	Gaggelli–Lührs	D1, H6, E11, H13, H14	Antiparallel	−11551.9 (171.2)	6	S2
M12	Minicozzi–Lührs	E11, H13, H14	Antiparallel	−11933.1 (200.0)	13	1 and S3

^*Zirah–Lührs model is constructed from experimental data of Zirah et al. (18) and Lührs et al. (29). The Gaggelli–Lührs model is constructed from experimental data of Gaggelli et al. (22) and Lührs et al. (29). Minicozzi–Lührs model is constructed from experimental data of Minicozzi et al. (23) and Lührs et al. (29).

^†Conformational energies were computed using the GBMV calculations (48, 49). Standard deviation values are presented in parenthesis.

^‡The percentage of populations or the relative probabilities of the conformational structures were computed using Monte Carlo simulations.