WFU Physics Colloquium

TITLE: Dynamic behavior of a Zinc Finger protein and a Modified Therapeutic Nucleic Acid

SPEAKERS: Ryan Godwin and Ryan Melvin,

TIME: Wednesday January 13, 2016 at 4:00 PM

PLACE: Room 101 Olin Physical Laboratory

A diverse suite of interactions involving water, ions, proteins, and nucleic acids masterfully regulates biological function, and we have a great deal to learn about the basic science driving these mechanisms as well as how these mechanisms impact biological function. Molecular Dynamics simulations probe atomic scale motions of biomolecules and reveal insights into how these structures and kinetics ultimately impact biological function. In the controlled computational environment, we can simulate microsecond timescale processes and can analyze data and visualize results on timescale rarely simulated before thanks to GPU parallelization. Long timescale simulations are critical to showing how additional phase space sampling leads to less common, but nonetheless important, conformations and dynamics of the zinc finger NEMO and how they pertain to disease related zinc-finger mutants. Applying these same methods to nucleic acids, we conclude that a therapeutic oligonucleotide exhibits selective binding behavior as a function of local ion environment is unstable and disordered in the presence of monovalent metal ions, having the opposite behavior in the presence of zinc and calcium.