My research focuses on the dynamics of macromolecules and how chain dynamics (i.e. configurational entropy) affects molecular association. Macromolecular behavior is unquestionably dependent upon configurational entropy, a consequence of the large number of rotatable bonds and internal degrees of freedom. However, the inherent dynamism of macromolecules is often neglected in computer-aided studies of biomolecular association, e.g. in protein-ligand "docking". I use molecular dynamics simulations as a tool to introduce the notion of dynamics into the study of molecular association.
The goal of my work is to address the fundamental questions: will two molecules bind with each other? If so, how strongly? What role does dynamics play in the association? Having a better conceptual grasp of these issues will impact a wide range of disciplines, from the design of novel therapeutics to the understanding of supramolecular assembly.
I am actively investigating the following topics: the role of chain flexibility on the association strength of simple model molecules; the effect of chain flexibility on the interaction of surface-grafted nanoparticles with biomolecules; the self-assembly of RNA viruses nucleated by flexible RNA molecule; the dynamics of trehalose glasses and the mechanism of protein preservation; and the morphology of polymer films of block-copolymers as a function of substrate surface topology.
NRC Postdoctoral Associate
Complex Fluids Group
2008-present: Polymers Division, NIST
Ph.D., Polymer Science and Engineering, University of Massachusetts-Amherst, 2008
M.S., Polymer Science, University of Connecticut, 2001
B.A., Biochemistry, Oberlin College, 1998