Structural Dynamics of Human Argonaute2 and Its Interaction with siRNAs Designed to Target Mutant tdp43

Table 3

Binding free energy of the rationally designed and experimentally proven (superscripted) siRNAs calculated using MMPBSA approach.

Number	Ago2-siRNA complex	Energy components (kcal/mol)				Binding free energy (Kcal/mol)
		Vdw	Electrostatic	Solvation
				Polar	Nonpolar
1	128	−237.72	−5682.68	1243.344	−28.6209	−4702.53
2	251	−238.066	−5616.33	1197.62	−30.6692	−4684.31
3	341	−174.241	−5597.275	976.25	−24.0349	−4819.66
4	383	−201.869	−5449.78	974.5913	−25.7027	−4699.62
5	537	−238.258	−5613.16	1134.185	−30.0789	−4744.14
6	1113	−236.201	−5621.61	1151.83	−29.081	−4735.33
7	1115	−256.291	−5112.95	918.6902	−27.0244	−4474.58
8	ICAM2	−231.954	−5754.27	1167.813	−29.254	−4846.78
9	GRK	−209.262	−5451.12	1077.131	−26.292	−4610.42