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Seminar | Materials Science Seminar | Materials Science Division

Multiscale Modeling of Soft Matter Systems through Atomistic and Coarse-Grained Models

MSD Seminar

Abstract: Soft matter systems operate on differing time and length scales, so researchers need to use various multiscale modeling techniques to understand these systems. Polymer length and time scales determine the dynamic behavior of polymers, which underlies their unique properties. To resolve the properties over large time and length scales, it is imperative to develop coarse-grained models that retain the atomistic specificity.

Here I present the degree of coarse-graining required to simultaneously retain significant atomistic details and access large length and time scales. The degree of coarse-graining in turn sets the minimum length scale instrumental in defining polymer properties and dynamics. Using polyethylene as a model system, we probe how the scale of coarse-graining affects the measured dynamics with different number methylene groups per coarse-grained beads. Using these models, we simulate polyethylene melts for times over 500 μs to study the chain mobility and viscoelastic properties of well-entangled polymer melts.

G protein-coupled receptors (GPCR) are the subject of continuing research in the scientific community. These receptors are important in drug delivery; approximately 34% of Food and Drug Administration-approved drugs are from the family of GPCRs. Although much of the research is done experimentally, molecular dynamics is becoming an integral part of the research. The purpose of this work is to use molecular dynamic simulations to understand membrane simulations of GPCR on an atomistic level. Here I aim to use large-scale simulations to aid in determining the thermodynamics and kinetics of a GPCR membrane simulations with advanced molecular dynamic tools.

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