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Computational Chemistry is the application of the
fundamental theories of physics that describe the attractive and
repulsive forces acting between atoms and molecules, to chemical
and biological problems. Because of the large number of attractive
and repulsive forces acting in even the smallest chemical systems,
solutions to these problems require powerful computer hardware and
software.
Computational chemists may work on simple molecular systems, such
as the calculation of the magnitude and shape of the barrier to
rotation around the C-C bond in ethane, or on much more complicated
problems, such as the structure of a drug-protein complex, or a
protein-DNA complex.
Faculty with a focus in Computational Chemistry include the following
(explanation of the symbols, *, §, ‡ are listed below):
Michael F. Bruist, Ph.D. ‡
Nucleic acid biochemistry
DNA-protein interactions
Chemistry of DNA rearrangements
Zhijun Li, Ph.D. *
Bioinformatics
Computational Chemistry
Molecular Modeling
Preston B. Moore, Ph.D. ‡
Molecular Interactions within Biological Systems
Computational Chemistry
Molecular Dynamics Simulations
Guillermo Moyna, Ph.D. ‡
Biomolecular NMR spectroscopy
Computational chemistry
Computer-assisted rational drug design
Vojislava Pophristic, Ph.D. ‡
Molecular Interactions within Biological Systems
Computational Chemistry
Inorganic Clusters
Randy J. Zauhar, Ph.D. ‡
Computational chemistry
Bioinformatics
Computer-aided drug design
| Research Advising Ability |
| § |
May serve as a research advisor for undergraduate students |
| * |
Research Professors from other departments who may serve as
research advisors for graduate students in their appropriate
area of expertise |
| ‡ |
May serve as a research advisor for both undergraduate and
graduate students |
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