DNA structures, excited states and nanomaterials

Abstract

This talk will describe both challenges and opportunities for theory in the description of the structural and optical properties of DNA. I begin by talking about the properties of DNA hairpins, were it is possible to make very short duplexes, having just a few base pairs, and model optical properties by combining molecular dynamics with TDDFT. This will eventually lead us to a new level of understanding of TT dimerization which is an important photochemical process that induces mutation.

In the second part of the talk I describe the properties of materials that are made from DNA, including DNA-linked nanoparticle aggregates. These have unusual thermal melting properties, and there has been uncertainty for many years as how best to think about the connection between structural and thermal properties of these materials. However in a recent study of small-molecule-DNA-complexes, my group has developed a coarse-grained molecular dynamics approach which seems to provide a complete picture of the thermal properties, showing that entropic considerations dictate melting behavior for the DNA-linked materials.

About the Speakers

George Schatz is the editor-in-chief of Journal of Physical Chemistry and the Schatz research group is interested in using theory and computation to describe physical phenomena in a broad range of applications relevant to chemistry, physics, biology and engineering. Among the types of applications that we are interested in: optical properties of nanoparticles and nanoparticle assemblies; using theory to model polymer properties; DNA structure, thermodynamics and dynamics; modeling self assembly and nanopatterning; and gas phase reaction dynamics. Schatz is a member of the National Academy of Sciences, of the International Academy of Quantum Molecular Science, and many other such bodies. He has authored over 500 scientific papers, and co-authored two books with his next-door colleague Mark A. Ratner: "Introduction to Quantum Mechanics in Chemistry" and "Quantum Mechanics in Chemistry".