Computational Biology is the newest of the department's four tracks for graduate education and research. There are two faculty, David Green and Rob Rizzo who are biological sciences PhDs using extensive mathematical modeling in their research. Carlos Simmerling and Jin Wang in Chemistry are adjunct faculty who work closely with the Applied Math computational biology group. A number of the faculty in the Computational Applied Mathematics group have also worked on problems in biology, involving molecular dynamics, organ modeling, and neural structure.

David Green's research is focused on computational studies of protein interactions. Key areas include: understanding the determinants of specificity in protein interactions through biomolecular simulation; development and application of algorithms for the design of binding interfaces; and development of tools for the study of protein-carbohydrate interactions, with a focus on the glycobiology of HIV-1 infection. His research combines techniques from applied mathematics and models from biophysical chemistry to solve important problems in biology and medicine. For more information, see Green Lab.

Robert Rizzo's research group seeks to understand the atomic basis for molecular recognition for specific biological systems involved in human disease such as HIV/AIDS, cancer, and influenza with the ultimate goal of developing new and improved drugs. Computational methods are used to model how molecules interact at the atomic level with a given drug target. The resultant 3D structural and energetic information is used to quantify and rationalize drug-binding for known systems and to make new predictions. For more information, see Rizzo Lab.