Molecular and Cellular Modeling (MCM)

In the MCM group we are primarily interested in understanding how biomolecules interact. What determines the specificity and selectivity of a drug-receptor interaction? How can proteins assemble to form a complex, and what shape can the complex take? How is the assembly of a complex influenced by the crowded environment of a cell? What makes some binding processes quick and others slow? How do the motions of proteins affect their binding properties?

These questions are illustrative of the types of problem we address in our projects via the development and application of computational approaches to the study of biomolecular structure, dynamics, interactions, and reactions. We take an interdisciplinary approach, entailing collaboration with experimentalists and concerted use of computational approaches based on physics and bio-/chemo-informatics. The broad spectrum of techniques employed ranges from interactive, web-based visualization tools to atomic-detail molecular simulations.