Research
Computational Chemistry
Computational chemists use modeling and simulation to understand biological systems and speed up drug discovery.
Research specialties
- Molecular modeling: building computer models of molecules to predict how they behave
- Biological simulations: simulating how proteins and other biomolecules move
- Free-energy calculations: predicting how strongly molecules bind and which changes are favorable
- Computational drug discovery: screening and designing potential medicines on a computer
Faculty
- Wayne Guida, Professor
Drug discovery using the tools of computational chemistry, medicinal chemistry, and biochemistry - Arjan van der Vaart, Professor
Computational biophysical chemistry - Lee Woodcock, Professor
Computing free energies of biological systems and engineering systems to biologically recycle plastic waste
Join a research group
Undergraduates can earn credit for research in a faculty lab. Prospective graduate
students can explore funding, awards and student life.