Computational Biology

Computation, algorithms, and data analysis play an integral role in the study of biophysics and biology, especially the modeling and simulation of protein structures. But it's only recently that with increases in the speed, sophistication, and volume of data, we've been able to perform more complicated calculations by leveraging the use of high-performance computing; modern machine-learning algorithms; and deep network architectures to understand the fundamental principles of:

  • Protein folding
  • The specificity of protein-ligand interactions
  • How biomolecules behave under physiologically relevant conditions
  • How to build dynamic models of flexible macromolecules

Some of our faculty build on novel code and datasets created for their research to provide open, user-friendly programs that relevant research communities rely upon to study protein structure and function. The overarching goal in this area is to develop novel therapeutic treatments using the biochemical and structural knowledge derived from the computational analyses.


Associate Professor of Computer Science
James B. Duke Distinguished Professor of Medicine
Professor of Biochemistry
Professor Emeritus of Biochemistry
James B. Duke Distinguished Professor of Medicine