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Faculty with a focus in Computational Chemistry

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
  • Chemistry of DNA rearrangements
  • DNA-protein interactions

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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