USING MATH TO STUDY MOLECULES NO SMALL THING FOR PROF

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USING MATH TO STUDY MOLECULES NO SMALL THING FOR PROF
19 January 2003 - University of Chicago

Their protests would be quashed by a University of Chicago scientist's efforts to better understand molecules, a substance's simplest unit, by using mathematics. Indeed, David Mazziotti, an assistant professor of chemistry, has broken a 50-year-old barrier to a powerful approach for calculating the properties of molecules.

The breakthrough is far from theoretical. Mazziotti, 31, came up with a mathematical algorithm for implementing rules that enable researchers to sketch an accurate picture of molecules with many electrons by using only one pair of electrons.

With this novel approach to molecular properties, researchers may be better able to understand a wide range of problems, including the study of ozone depletion and the design of new drugs to treat sickle cell anemia.

The instructions he developed can enable scientists to break free from the need to represent the motion of all the electrons inside a molecule they are studying, a daunting task that requires scads of computing power.

Now, researchers can follow Mazziotti's guidelines to accurately compute the electronic properties of a molecule with a single pair of electrons. That saves power and resources, and it lets scientists get a better computational description of molecules in their work.

Mazziotti compares the feat to assembling a set of architectural blueprints that correctly represent in two dimensions a structure that can be built in three dimensions.

The work leading up to Mazziotti's formula took about a year. A five-person research group did the mathematical calculations last spring.

"We're at the beginning of the frontier," he said.

What is the frontier? Almost every area of chemistry.

Mazziotti's methods could also be used by mathematicians and mathematical physicists to gain knowledge about problems that interest them. One of the stumbling blocks in their field is figuring out why superconductivity at high temperatures manifests itself only in two-dimensional layers rather than in three-dimensional solids.

Another puzzle that Mazziotti's algorithm could help to unravel is that of free radicals, a problem for atmospheric chemists. Free radicals, which are highly reactive unpaired electrons, play a role in depleting ozone and in creating greenhouse gases. In order to understand the role of the free radicals, scientists must be able to calculate the probability that they will create a reaction.

A third area where the algorithm could be helpful is in finding a drug that could work faster and more effectively to alleviate sickle cell anemia. An important drug that reduces the death rate of people who suffer from sickle cell anemia works by forming a radical.

The radical undergoes a series of reactions that help alleviate the cell sickling.

If someone could design new drugs or modify the existing one so that this radical is produced at a faster rate, it could do a better job of stopping the cell-sickling process, Mazziotti said.

Much remains to be accomplished, both in developing and applying the new approach to molecular properties.

http://www-uchicago.edu

About: University of Chicago
The University of Chicago was founded in 1890 by the American Baptist Education Society and oil magnate John D. Rockefeller. The land for the new university, in the recently annexed suburb of Hyde Park, was donated by Marshall Field, owner of the Chicago department store that bears his name.

In 1929, Robert Hutchins became the University's fifth president. During his tenure, Hutchins established many of the undergraduate curricular innovations that the University is known for today. These included a curriculum dedicated specifically to interdisciplinary education, comprehensive examinations instead of course grades, courses focused on the study of original documents and classic works, and an emphasis on discussion, rather than lectures.

During the late 1950s and early 1960s, the University began to add modern buildings to the formerly all-Gothic campus.

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