Member Listing – Michael Shirts

Thermodynamics and structure of nonbiological foldamers

In the Shirts group, we design and characterize new materials at the nanoscale through the use of theory and computation. Our focuses include drug design through prediction of physical properties and binding affinities and the design of novel biomimetic materials. We are especially interested in the development of computational tools that can fundamentally change molecular design by making searches through chemical and configurations space much more predictive, reliable and efficient. We are using Rosetta to study nonbiological foldamers; heteropolymers that, like proteins, have well- defined structure, but which have different chemical functionalities. As part of our research, we are adding both general chemical representations of heteropolymers, removing the restrictions that limit Rosetta to protein-like structures, as well as adding more general coarse-grained functionality, representing these molecules at a larger-than-atomistic scale. We then work to see what these models teach us about how molecules can fold into well-defined secondary and tertiary structures.

thermodynamics, statistical mechanics, molecular simulation

2018