Please join us for the next PGSA colloquium. It will be today at 4:00pm in room 144 Loomis. We are pleased to be hearing from Rachael Mansbach. The title and abstract of the talk are below.
Peptide folding and aggregation: Multiscale modeling and machine learningThe sequence of proteins determines their structure and function. Understanding this interplay is fundamental to the understanding and rational design of new biomolecules. I present a proposal for a project that applies atomistic molecular dynamics, coarse-grained molecular dynamics, and dissipative particle dynamics, as well as statistical mechanical theory, kinetic aggregation models, and machine learning to systems of engineered peptides: (i) for ultrahelicity and antimicrobial activity and (ii) for self-assembly into optically and electronically active biocompatible nanowires. The primary goal of this project is to understand and rationally design peptides to fold and assemble structural and functional nanostructures.
