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Seminar Series 2019 – Carol K. Hall, Ph.D.

March 25 @ 4:05 pm - 5:00 pm

Carol K. Hall, Ph.D.

Carol K. Hall, Ph.D.
Camille Dreyfus Distinguished University Professor
North Carolina State University

“Spontaneous Formation of Oligomers and Fibrils in Large Scale Molecular Dynamics Simulations of the Alzheimer’s Peptides”


Protein aggregation is associated with serious and eventually-fatal neurodegenerative diseases including Alzheimer’s, Parkinson’s and the prion diseases.  While atomic resolution molecular dynamics simulations have been useful in this regard, they are limited to examination of either oligomer formation by a small number of peptides or analysis of the stability of a moderate number of peptides placed in trial or known experimental structures. We describe large scale molecular dynamics simulations of the spontaneous formation of fibrils by systems containing large numbers of peptides. The simulations are fast enough to enable us to follow the steps in the aggregation process from an initial configuration of random coils to oligomers and then to proto-filaments with cross-β structures. In simulations of Aβ17-42 peptides we uncovered two fibrillization mechanisms that govern their structural conversion from disordered oligomers into protofilaments. We also investigate the influence of crowding agents on oligomerization and fibrillization for Aβ16-22. Simulations are conducted which allow examination of the impact of naturally-derived inhibitors (resveratrol, curcumin, vanillin, and curcumin) on the oligomerization and fibrillation of A β17-36. Movies of the aggregation process on a molecular level will be shown.


Professor Carol K. Hall is the Camille Dreyfus Distinguished University Professor of Chemical and Biomolecular Engineering at North Carolina State University. She received her B.A. in physics from Cornell University and her Ph.D. in physics from the State University of New York at Stony Brook. After postdoctoral training in the Chemistry Department at Cornell and a brief period as an economic modeler at Bell Laboratories, she joined the Chemical Engineering Department at Princeton University in 1977 as one of the first women to be appointed to a chemical engineering faculty in the U.S. In 1985 she joined the Chemical Engineering Department at North Carolina State University. Hall’s research focuses on applying statistical thermodynamics and molecular-level computer simulation to topics of chemical, biological or engineering interest involving macromolecules or complex fluids. Current research topics include protein folding/aggregation, multipolar colloids, protein design, liposomal drug delivery devices, and nanoparticle toxicology. She is the author of over 250 publications, is a Fellow of the American Institute of Chemical Engineers and of the American Physical Society, and was elected to the National Academy of Engineering in 2005.


March 25
4:05 pm - 5:00 pm
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New Engineering Building – Room 201
1064 Center Drive
Gainesville, FL 32611 United States
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