PSU Mathematics Department - Meeting Details

For more information about this meeting, contact Xiantao Li, Kris Jenssen, Jinchao Xu.

Abstract:
Title:	Geometric perspective on determining accurate and transferable  coarse-grained models from structures
Seminar:	Computational and Applied Mathematics Colloquium
Speaker:	Will Noid, Department of Chemistry, Penn State
Low resolution coarse-grained (CG) models represent a promising and highly efficient computational methodology for investigating complex phenomena that remain beyond the scope of conventional atomistic models. However, the development of CG models that accurately describe a particular system or phenomena of interest remains challenging. In this talk, I will first cast the problem of determining accurate CG models as a geometric optimization problem in a vector space of CG force fields. I will demonstrate that this force-based methodology can then be reformulated as a generalization of the famous Yvon-Born-Green (YBG) integral equation theory. This generalized-YBG theory determines variationally optimized CG potentials directly from structural information. I will also introduce an extended ensemble framework for systematically improving the transferability of CG potentials by compiling statistics from different systems. The extended ensemble g-YBG theory represents a promising first principles framework for determining accurate and transferable CG models using structural statistics sampled from the protein databank.