Study of interaction energies between residues of the active site of Hsp90 and geldanamycin analogue s using quantum mechanics/molecular mechanics methods

In order to know the chemical factors influencing the growth or decay of the biological activity of geldanamycin analogues, different computational techniques such as docking, 3DQSAR and quantum similarity were used. Moreover, the study quantified the interaction energy between amino acids residues of active side and geldanamycin analogues, through hybrid methodologies and density functional theory (DFT) indexes.