Research Overview

Understanding the forces that lead to efficient folding of biomolecules such as peptides, proteins and nucleic acids, despite their extremely large number of degrees of freedom, presents a central problem in Physical Chemistry. The focus of research in our group is on using computer simulations to probe, at the single molecule level, the conditions that lead such systems to fold, unfold, misfold, as well as self- and co-assembly in natural environments and at artificial interfaces. The molecular dynamics (MD) simulation method is our fundamental tool, which allows us to sample the thermodynamic ensembles. The simulations are post-processed and useful macroscopic observables are calculated by techniques based on Statistical Mechanics. Recognizing the critically important role of the solvent environment in affecting macromolecular behavior, we also attempt to understand the behavior of various fluids within nanochannels, and how these may be used to tune the bio-nano interace.