[LA-SiGMA] Reminder LASiGMA Seminar - C. David Sherrill, Today at 3:30pm (Please note location change at UNO)

[shelley lee]

Dear All,
	
As a reminder, Dr. C. David Sherrill of Georgia Institute of Technology
will be giving a talk today at 3:30pm in 250 at The Liberal Arts Building,
University of New Orleans. The title of his talk is "Modeling and
Visualizing Non-Covalent Interactions."

Abstract:
Non-covalent interactions govern the properties of liquids, crystal
packing forces, protein structure, and drug-ligand binding.  However, they
are still not well understood at a fundamental level.  Our group has been
developing and using tools from quantum chemistry to better understand the
fundamental nature of non-covalent interactions, especially involving
organic molecules. This talk will highlight the state-of-the-art in
computations of non-covalent interactions: their strength, directional
dependence, substituent effects, and fundamental makeup in terms of the
basic intermolecular forces.  We have developed the world's fastest
computer code to perform energy component analysis using symmetry-adapted
perturbation theory, and recently we have extended our approach to both
quantify and visualize which intermolecular contacts are the most
important for a given system.  Case studies including cation-pi
interactions and base stacking in DNA will illustrate the approach.

Biography:
Dr. C. David Sherrill is a Professor of Chemistry and Biochemistry and a
Professor of Computational Science and Engineering at the Georgia
Institute of Technology.  He is co-director of the Center for
Computational Molecular Science and Technology, and he has published over
140 peer-reviewed articles on the development and application of new
theoretical methods and new algorithms in computational quantum chemistry.
He is a Fellow of the American Chemical Society and the American Physical
Society, and he has been Associate Editor of the Journal of Chemical
Physics since 2009.  Dr. Sherrill has received a Camille and Henry Dreyfus
New Faculty Award (1999), the International Journal of Quantum Chemistry
Young Investigator Award (2001), an NSF CAREER Award (2001), and Georgia
Tech's W. Howard Ector Outstanding Teacher Award (2006).

Also available on site at the locations below:
LSU - 1008B, Digital Media Center
LATech - 122, Nethken Hall
SUBR - 211 J.B. Moore Hall
Xavier - 226 Qatar Pavillion

Please note, this seminar will ONLY be accessible through HD
videoconferencing.

Regards,
Shelley Lee
Project Coordinator
225-578-0465








-------------- next part --------------
A non-text attachment was scrubbed...
Name: C.D. Sherrill Flyer.pdf
Type: application/pdf
Size: 97309 bytes
Desc: not available
Url : https://mail.loni.org/mailman/private/lasigma/attachments/20140507/6c853377/attachment-0001.pdf