Complex biomolecules such as proteins are not just static objects that we are used to seeing in the pages of textbooks and journals. Instead, these are dynamic entities that drive life and health. The functioning of these critical molecular machines depends on their structures, dynamics, and conformational transitions. Experimental techniques for capturing such structures and dynamics, however, can be extremely challenging and resource-intensive. This is where computers come to the rescue.

The SimBioSys Lab focuses on structure-dynamics modeling of complex biosystems by looking at these through the virtual microscope. The goal of the lab is to solve biomedical problems at the molecular level both from first principles, as well as harnessing data-driven approaches. Our research is at the interface of biochemistry, physics, chemical engineering and computer science where we strive to bridge theoretical modeling, in silico results, and experimental data.