PROJECT #17259 RESEARCH FOR UNSPECIFIED
FOLDING PERFORMANCE PROFILE

PROJECT SUMMARY

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.

PROJECT INFO

Manager(s): Neha Vithani

Institution: Washington University in St. Louis

PROJECT WORK UNIT SUMMARY

Atoms: 40,647

Core: GRO_A8

Status: Public