UNT Research, Volume 16, 2006 Page: 27
This periodical is part of the collection entitled: ReSource and was provided to Digital Library by the University Relations, Communicatons & Marketing for UNT.
The following text was automatically extracted from the image on this page using optical character recognition software:
and Cundari achieved is "more reliable and quicker" than previous
methods of reaching the magic kilocalorie per mole barrier.
"This is one of the Holy Grails of computational chemistry,
and for some chemists this is the Holy Grail to do this for a large
variety of molecules. If this can be scaled up, it will be very useful
in designing new drugs and materials," he says.
"We've been happy," Wilson says in an understatement, but
not satisfied. "We think we can do it larger, we think we can do it
faster and we think we can do it more wisely. We haven't really
gone into the program and used all its bells and whistles."
Unlike chemists who mix a little of this and a little of that in
lab beakers, Wilson and Cundari arrived at ccCA through compu-
tational chemistry, where test tubes are replaced by quantum
mechanics and number crunching on a sophisticated network of
linked computers. UNT has built one of the strongest and largest
computational chemistry programs in the country within the last
five years, with seven professors and about 50 students.
The work has certainly not been without its challenges,
Wilson says. It was demanding to marry theories with better meth-
ods that take advantage of the positive aspects of each theory while
reducing inaccuracies. So was solving the thousands of mathemati-
cal functions that describe the motions of electrons around atoms
"It was difficult because to reach this level of prediction in
terms of computational methods you have to do a very, very good
job of addressing the quantum mechanics involved," Wilson says.
That, though, is one of her joys. The first UNT faculty mem-
ber to receive the National Science Foundation's highly competitive
CAREER Award, she says, "I absolutely love mathematics and
using math to understand chemistry and physics. It excites me to
understand important problems using all of it."
But the computations in ccCA were still far too massive for
Wilson and Cundari to handle alone. Helping greatly, along with
other graduate students, was postdoctoral research associate
Nathan DeYonker, whom Wilson says has "great chemical intu-
ition. Nate had the ability to see through the mountain of data he
was generating and find patterns."
How large a molecule can ccCA obtain the critical data for?
Wilson says the answer to that depends on the computer
resources available, but a Grand Challenge Grant she received this
fall from the U.S. Department of Energy will provide thousands of
hours of computer time on some of the world's most powerful
computers, located at the DOE's laboratories in Richland, Wash.
With the grant, says Wilson, "I think doing hundreds of
atoms would be realistic. That would be really helpful in pharma-
UNr RESEARCH 2006 E 27
Here’s what’s next.
This issue can be searched. Note: Results may vary based on the legibility of text within the document.
Tools / Downloads
Get a copy of this page or view the extracted text.
Citing and Sharing
Basic information for referencing this web page. We also provide extended guidance on usage rights, references, copying or embedding.
Reference the current page of this Periodical.
University of North Texas. UNT Research, Volume 16, 2006, periodical, 2006; Denton, Texas. (digital.library.unt.edu/ark:/67531/metadc29777/m1/27/: accessed October 23, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting University Relations, Communications & Marketing department for UNT.