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Theoretical and Computational Chemistry

Michael E. Colvin
Professor and Associate Dean for Academic Programs

The past century has seen tremendous progress in determining the biochemical and biophysical processes that constitute life. One exciting consequence of this understanding is the possibility of developing mathematical models of biological function that are accurate and even predictive.
Professor Colvin's research uses a wide range of simulation methods to model biological systems at different levels. Much of his research uses molecular modeling to study biochemical problems, with a particular emphasis on modeling the activity of DNA-binding food mutagens and anticancer drugs. These methods involve computing the structures and energetics of biomolecules using either quantum or classical mechanics, and often require the use of supercomputers.
Other molecular modeling projects include studying:

  • Synthetic analogs to nucleic acids and exotic nucleic acid structures
  • The function of DNA-processing multiprotein complexes
  • The mechanism of cytochrome P450 and other enzymes

More recently, his research interests have expanded to include simulations of biophysical and cellular processes using equations that describe the system as continuous (and sometime stochastic) dynamical systems. These projects include:

  • Simulating the formation mutagenic compounds during cooking
  • The operation of the nuclear pore complex
  • Cell fate decisions

These projects offer a wide range of research projects for students interested in the application of mathematics and computers to understand the living world.
(209) 228-4364
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Christine Isborn
Assistant Professor

Developing and applying electronic structure theory, molecular dynamics and QM/MM methods to the modeling of:

  • electronic excited states,
  • photochemistry,
  • energy and electron transfer and
  • solvation
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Hrant Hratchian
Assistant Professor

Developments in quantum chemistry and potential energy surface exploration; computational inorganic chemistry; mechanistic study and rational design of transition metal catalysts.
(209) 228-2478
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Liang Shi
Assistant Professor

Developing and applying multi-scale modeling methods to understand the structure, dynamics and spectroscopy of complex condensed-phase molecular systems, such as

- novel optoelectronic materials (e.g., organic semiconductors and quantum dots)

- supercritical aqueous solutions
(209) 201-2409
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Aurora Pribram-Jones
Assistant Professor
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