Chemical Innovations

Molecular modeling: we are not talking about assembling old-school, ball-and-stick representations of single atoms or atomic structures but rather the beautifully complex computer renderings of every atom in a living cell; how each atom moves within a molecule, and functions in its environment.

Molecular modeling on computers can provide great benefits to society in a wide range of fields, such as medicine and the production and storage of renewable energy. It is a powerful tool that provides a window into the chemical world that is unparalleled in its ability to visualize the nano- and sub-nano environment.

As one example, in the biological realm proteins are known to be highly dynamic molecules with motions intimately related to their biological functions. Through multi-scale computer simulation, scientists are now able to individually track the movement of every atom over time, bridge that information upward in length and time scale, and make use of this highly detailed information to help understand the workings of the living cell, the origins of disease such as HIV, and the design of more effective therapies.

For instance, in a 2008 study, researchers investigated how proteins in diseases such as Alzheimer’s and Parkinson’s disease interact to form unique complexes. These hybrid abnormal protein interactions result in combined neurodegenerative diseases. The findings from this research explain why Alzheimer’s patients may develop Parkinson’s, and vice versa. The molecular structures discovered during this research can be used to model and develop new drugs for these diseases.

Chemical Innovations features Gregory A. Voth, PhD., the Haig P. Papazian Distinguished Service Professor of Chemistry at the University of Chicago. Voth is also a professor of the James Franck Institute and the Institute for Biophysical Dynamics, as well as a senior fellow of the Computation Institute and a senior scientist at Argonne National Laboratory. He is the author or co-author of approximately 400 peer-reviewed scientific articles and has mentored about 150 postdoctoral fellows/graduate students. His research interests include: Multiscale Theory and Simulation of Biomolecular and Soft Matter Systems; Proton and Charge Transport Processes in Chemistry, Biology, and Materials Science; Computer Simulation and Modeling of Complex Liquids and Solvation Phenomena; and High Performance Scientific Computing.

Chemical Innovations will highlight the fundamental techniques of multiscale computer simulation and visualization as a tool for cutting-edge research in the sciences and discuss the implications and future societal impact of such investigations.

DETAILS: Wednesday, April 3 2013. 11 am: Registration, box lunch (optional, additional $15), and Science as Art exhibit, A Look at Biology from an Atomic Perspective. Noon: Presentation followed by Q&A.

Northwestern University, Baldwin Auditorium, 303 East Superior, Chicago, 60611. Discounted parking will be made available to the first 150 attendees at 222 E. Huron St.

Fees Apply: C2ST members and Center for Chemical Innovation affiliates are free / $10 non-members / $5 students. Lunch: $15 RSVP required. Register at

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