Carnegie Mellon University Department of Chemistry

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Chemistry Graduate Student Jose Flores-Canales Receives Biophysical Society Travel Award

photo of Jose Flores-CanalesJose Flores-Canales, a Ph.D. candidate in the Department of Chemistry, has received a 2014 Education Travel Award from the Biophysical Society. He will present his research at the Biophysical Society’s 58th annual meeting in San Francisco. Flores-Canales, a student in Associate Chemistry Professor Maria Kurnikova’s research group, will give a talk detailing his work on multiscale computer simulations of diphtheria toxin. Secreted by a bacterium, diphtheria toxin typically damages cells in the mucous membranes of the nose and throat. Flores-Canales uses multi-microsecond coarse-grained molecular dynamics (MD) simulations and atomic-resolution MD simulations to understand a key step of infection—a subtle change in the toxin’s shape that lets it loose in the cell’s cytoplasm where it can do its damage. After running the computer simulations on ANTON, a supercomputer at the Pittsburgh Supercomputing Center, Flores-Canales provided an explanation of how and why the toxin changes shape—more specifically, which part of the toxin unfolds, what causes it to unfold, and how it orients itself to insert into a membrane-bound compartment inside the cell. Flores-Canales and his research advisor work closely with Alexey Ladokhin at the University of Kansas Medical Center, who carries out experimental work on diphtheria toxin, to confirm that their simulations corroborate experimental findings.

By Amy Pavlak

January 15, 2014