Jacob D. Durrant

Associate Professor Jacob D. Durrant leads the Durrant Lab at the University of Pittsburgh’s Department of Biological Sciences, affiliated with the Dietrich School of Arts and Sciences. His research focuses on computational biology, particularly computer-aided drug design (CADD), molecular dynamics simulations, and structural biology. The lab develops novel algorithms and software tools like AutoGrow, NNScore, and MolModa, emphasizing open-source platforms for drug discovery. Key projects include identifying small-molecule ligands for cancer, neurological, and infectious disease targets, as well as advancing molecular visualization through Blender and virtual reality (ProteinVR).

Education includes a PhD in Chemistry, though specific details are not provided. Current graduate students include May Ahmed (machine learning in drug discovery), Nacef Guessaymi (amyloid fibril dynamics), and Joshua Mercado (LARP1 structural biology). Undergraduates and postdocs contribute to projects ranging from virtual screening to GPU-accelerated simulations.

Research emphasizes ligand identification via ensemble docking, molecular visualization techniques, and the application of AI/machine learning to drug design. Recent work includes studies on SARS-CoV-2 treatments (RECOVERY trial), TEM-1 β-lactamase inhibition, and allosteric drug targets for hexokinase 2. Lab tools like FPocketWeb and PCAViz enable collaborative, browser-based molecular analysis.

Advisees and collaborations extend across computational biology programs at Pitt and CMU. The lab prioritizes translational research, bridging in silico simulations with experimental validation for clinical applications. Future directions include AI-driven ligand optimization, VR-enhanced molecular exploration, and open-source software development for global research accessibility.