Chemical & Biomolecular Engineering

April 11, 2019 – ChBE Seminar Speaker – Dr. Andrew White, University of Rochester

The Department of Chemical and Biomolecular Engineering welcomes Dr. Andrew White, an Assistant Professor in the Department of Chemical Engineering at the University of Rochester.

His seminar titled, “Computational Design of Peptide-Based Materials with Maximum Entropy Molecular Simulation and Data-Driven Modeling.”

Peptides are small proteins built from monomer units called amino acids. Peptides can be precisely synthesized using solid-phase peptide synthesis and their constituent amino acids can provide functional groups ranging from hydrogen bond-donors to aromatics. Peptides can be immobilized onto surfaces, nanoparticles, or formed into hydrogels. This flexibility and precise control give a wide-range of potential applications including self-assembling antifouling surface coatings, antimicrobial therapeutics, hydrogel vaccines, and nucleating crystal structures. In this talk, I will present computational methods my group has used to design peptides for antifouling, antimicrobial, and self-assembly. Our approach is to use insight from nature through data-driven informatics methods and maximum entropy molecular simulation. Molecular simulation seeks to model the dynamics of peptides at the atomic level. Maximum entropy methods minimally modify molecular simulations to match experimental data. This enables better accuracy, which is critical for modeling self-assembly of peptides, which is a complex multiscale process. Broadly our goal in methods development is to combine physics-based simulation with modern machine learning methods to create interpretable and accurate models. Most of our tools and methods are freely available and this talk will describe how they can be used for systems beyond peptides.

Prof. Andrew White received his PhD in chemical engineering from the University of Washington in 2013 under Prof. Shaoyi Jiang. His thesis topic was the understanding and design of non-fouling biomaterials. Prof. White did his post-doc with Prof. Gregory Voth at the University of Chicago as a Yen Fellow in the Institute for Biophysical Dynamics. While at University of Chicago, Prof. White developed new methods for combining molecular simulations with external data from experiments. He became an assistant professor at the University of Rochester in 2015 in chemical engineering. He has joint appointments in biophysics and materials science and is affiliate faculty in chemistry and data science. Prof. White was awarded an NSF Career Award in 2018 for multiscale modeling of peptide self-assembly. He and his group have authored 25 peer-reviewed publications. Prof. White enjoys running, snowboarding and graphics design. His artwork has appeared at the Visualiseringscenter C museum in Sweden.

April 4, 2019 – ChBE Seminar Speaker – Dr. Pinar Akcora

The Department of Chemical and Biomolecular Engineering welcomes Dr. Pinar Akcora, an Associate Professor for the Department of Chemical Engineering and Materials Science at the Stevens Institute of Technology.

Her seminar titled, “Polymer-Grafted Nanoparticle Structures in Ionic Liquids”, will take place on Thursday, April 4 from 2:00-3:00 P.M.

Polymer grafted magnetic nanoparticles are a comprehensive model system offering both anisotropic and isotropic interactions that can be tuned with particle size, particle functionality and external magnetic fields. Our group works on understanding the role of ionic, magnetic and isotropic attractive interactions to elucidate the formation of self-assembled structures in solutions and in melts. I will describe a new system of ion-containing block copolymer-grafted nanoparticles with low graft densities to explore their potentials as polyelectrolyte membranes for their applications of electrochemical devices. I will present the SAXS, TEM and conductivity results of the copolymer grafted nanoparticles in imidazolium-type ionic liquids. The grafted particles are shown to form monolayers at very low sulfonations and planar-like networks at higher sulfonation (3 mol%) in the ionic liquid. Organization of polymer-grafted nanoparticles in ionic liquids is shown to improve the conductivity values relative to the pure ionic liquid. I will then present the consequences of these particle structures on the molecular dynamics of ionic liquids. These results enable us to propose that ion transport mechanism can be controlled through polymer coupling process using protic and zwitter ionic liquids.

Pinar Akcora received her Ph.D. in Chemical Engineering at the University of Maryland-College Park in 2005. She completed her post-doctoral work at Columbia University between 2005-2008. She joined University of Missouri-Columbia, Chemical Engineering as an assistant professor in 2008 and has moved to Stevens in 2010. She is the recipient of NSF-CAREER award in 2010. She currently serves as the coordinator of the Nanotechnology Graduate Program at Stevens.