Computational Models

Notre Dame biophysicists develop and test computational models to predict the behavior of biological systems. These include models to study how the behavior and dynamics of lipid bilayers affects permeability for molecules entering and exiting a cell or organelle. Other groups develop models of disordered solids, complex networks, or population genetics and evolution using many-body theory and statistical mechanics. Enzyme-catalyzed reactions govern many biophysical processes, and Notre Dame researchers develop and test atomic-level, physics-based models of these reactions - both the enzymes and their substrates - to provide structural, dynamic, and energetic information that can define reaction mechanisms and identify promising drug targets. High-resolution models of spectroscopic measurements, including time-dependent excitation of fluorescent probe molecules, have enabled Notre Dame researchers to extend established experimental techniques to develop a deeper understanding of solvation dynamics and the microscopic motions of biomolecules. Computational modeling serves as an important tool to characterize and predict the behavior of many complex biophysical systems, and in many groups, predictions from computational studies are developed alongside experimental testing, creating a synergistic feedback loop to accelerate discovery.

Affiliated Researchers

  • Brian Baker
    Rev. John A. Zahm Professor of Chemistry & Biochemistry; Department Chair, Chemistry & Biochemistry

  • Ian Carmichael
    Professor of Chemistry & Biochemistry; Director, Notre Dame Radiation Laboratory

  • Steve Corcelli
    Professor of Chemistry & Biochemistry

  • Daniel Gezelter
    Professor of Chemistry & Biochemistry

  • Holly Goodson
    Professor of Chemistry & Biochemistry; Concurrent Professor of Biological Sciences

  • Alan Lindsay
    Assistant Professor of Applied and Computational Mathematics and Statistics

  • Shahriar Mobashery
    Navari Family Professor of Chemistry & Biochemistry

  • Dervis Can Vural
    Assistant Professor of Physics

  • Olaf Wiest
    Professor of Chemistry & Biochemistry