The total interaction energy of the inhibitor Bz-nKRR-H bound to a serine protease of the dengue virus is mainly due to the action of Asn152, Met49, Tyr161, Asp129 and Gly151 (Met84, Met75, Asp81, Asp79 and Asp80) residues at the NS3 (NS2B) subunit.

We calculated the interaction binding energies of the drugs capreomycin and streptomycin in complex with the tuberculosis bacterial ribosome subunits.

We provide a detailed picture of the interactions between the androgen receptor T877A mutation and three different compounds used in the treatment of prostate cancer.

Ethionamide (ETH) is a high-profile drug for the treatment of patients with multidrug-resistant Mycobacterium tuberculosis and, in order to produce its inhibitory effects, it needs to be bioactivated by monooxygenase...