Table 3.

Binding enthalpies (kcal/mol) of the ligands on AR calculated using MD simulations

Ligand	Ligand binding site (LBS)	AF2 site	BF3 site	In solution (water)
R1881	-68.3±2.8	−59.8±3.8	−55.2±3.6	−50.6±4.4
DHT	−67.8±2.9	−59.6±3.8	−61.1±4.4	−53.7±5.1
BPA	−52.3±3.0	−52.7±3.6	−53.3±4.7	−46.4±3.9
BPAF	−54.2±3.4	−50.1±3.1	−53.4±4.4	−49.2±3.7
BPS	−57.7±4.3	−64.7±5.4	−65.3±4.4	−62.2±5.3