Official Project Description
Identification of drug binding pockets is crucial for drug discovery research.
Drug binding pockets often remain hidden in the experimentally determined structures.
Protein dynamics can reveal protein confomrations that expose such drug binding pockets in some of the high-energy states that remain unidentified by experimental techniques.
Here, we combine the power of alpha-fold and molecular dynamics simulations to generate an ensemble of protein conformations to find drug binding pockets in plasmepsin-II protein from Plasmodium falciparum that degrades host haemoglobin.