To comprehend the underlying mechanisms of significant differences in dissociation rate
To comprehend the underlying mechanisms of significant differences in dissociation rate constant among different inhibitors for HIV-1 protease, we performed steered molecular dynamics (SMD) simulations to investigate the complete dissociation procedures of inhibitors from your binding pocket of protease at atomistic information. contrast, you will find extra accessorial TKI258 Dilactic acid hydrogen bonds created in … [Read more…]