TABLE 3.

Average total energy and ΔE = E _bound—E _unbound, of the WT and Y10A forms of Aβ_1-42 complexes bound to cyclotide and their corresponding control (unbound) trajectories across the 300 ns simulation time.

Extracted MD properties	WT Aβ1-42 fibril bound to cyclotide	WT Aβ1-42 fibril unbound	Y10A mutant Aβ1-42 bound to cyclotide	Y10A mutant Aβ1-42 unbound
	Avg. ± Std. Dev.	Avg. ± Std. Dev.	Avg. ± Std. Dev.	Avg. ± Std. Dev.
Total Energy, E (kcal/mol)	−112034.286 ± 141.646	−113048.818 ± 139.697	−111248.254 ± 144.482	−111668.352 ± 145.094
Difference in Total Energy, ΔE (kcal/mol)	−1,014.528 ± 194.386		−420.109 ± 199.832