Jacob D. Durrant Research Group

University of Pittsburgh-Pittsburgh campus

Can computer-aided methods reliably identify small molecules that bind and modulate disease-relevant proteins in silico? The Durrant lab develops broadly applicable computer-aided drug design (CADD) techniques to identify small-molecule ligands that bind protein grooves and pockets. The group integrates computer docking, molecular dynamics simulations, and big-data/machine-learning to improve ligand-identification workflows and prioritize compounds for experimental testing. Petascale, GPU, and cloud computing are used to scale simulations and accelerate virtual screening across many targets. The lab also builds molecular-visualization tools, including ProteinVR, to explore protein structures and communicate virtual-experiment results.