Table 3.

Binding-free energy values of five sample proteins for their structures taken from the PDB and calculated using I-TASSER on for titanium dioxide NPs of radius 5, 50, 100, and 200 nm.

ID	Structure	E(R = 5 nm) [ kBT]	E(R = 50 nm) [kBT]	E(R = 100 nm) [kBT]	E(R = 200 nm) [kBT]
1AX8	PDB	−13.3	−15.0	−15.1	−15.1
	I-TASSER	−9.4	−11.6	−11.8	−11.9
1F5F	PDB	−16.1	−20.0	−20.0	−20.3
	I-TASSER	−15.5	−18.9	−18.9	−19.0
1GQV	PDB	−2.9	−6.3	−6.7	−6.8
	I-TASSER	−4.3	−9.2	−9.6	−9.7
1HPT	PDB	−7.3	−8.7	−8.9	−9.0
	I-TASSER	−7.1	−9.8	−9.9	−10.1
1HUP	PDB	−11.7	−16.8	−16.6	−16.4
	I-TASSER	−11.7	−14.1	−14.6	−14.6