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Materials Science at Oregon State University

Coarse-Graining and Multiscale Modeling of Macromolecules

Date: Thursday, Apr 21st
Presenter: Prof. Marina Guenza, University of Oregon

Abstract


Interesting processes for material science and biophysics develop on a multitude of length scales which cannot be covered in molecular dynamics simulations at atomistic resolution. The key to bridge properties on multiple length scales is to develop coarse-grained models of polymers with different levels of resolution. Low resolution models are computationally advantageous; simulations run quickly, and can be performed on large systems.
In this seminar I am going to present two coarse-grained models and their applications to polymer melts and mixtures, as well as to the dynamics of proteins interacting with substrates. By means of these models we are able to better understand the long-time, large-scale properties of macromolecular systems, as well as to develop a deeper understanding of the properties of coarse-graining.