Many of the wonders associated with biomolecules rests in their functionality, but before they can carry out any function, many of these molecules must accomplish another amazing feat: them must first assemble themselves. Moreover, these molecules must build complex structures quickly and reliably. It is intriguing to consider how can one design molecules to self assemble? Actually, this is an extremely old problem: for billions of years, Nature has been honing its skills at molecular design. Can we benefit from Nature's billion year investment in R & D of molecular self assembly?

Our main research interests revolve around the related questions of how do these processes work, how did these processes evolve, and how can we mimic these processes in de novo deigned biological and synthetic biomimetic systems? For example, we are currently investigating how evolution has "designed'' proteins and lipid membrane systems, what is the impact of this design on specific self-assembly processes (i.e. protein folding and lipid vesicle fusion), and how can we redesign these systems to have novel properties? In particular, we are interested in the specific aspects of self assembly pathways, which often requires both an understanding of the thermodynamic forces as well as the specific atomic and molecular design involved.

Computer simulation is particularly well suited to address these questions, as it naturally lends itself to thermodynamic, kinetic, and atomic level structural details. However, the two primary challenges in this field are (1) to describe phenomena which occurs on time scales (i.e. tens of microseconds to milliseconds) which is currently out of reach of all-atom simulations, and (2) to draw some understanding out of the overwhelming sea of data which results. Therefore, our work also involves developing methods for tackling these seemingly intractable computational problems, both in terms of novel simulation and analysis techniques as well as new computer hardware paradigms for carrying out these calculations.