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Jeffrey D. Evanseck, Ph.D.

Professor; Fr. Joseph Lauritis Chair of Teaching and Technology
Bayer School of Natural and Environmental Sciences
Chemistry & Biochemistry

Mellon Hall
Phone: 412.396.6337



B.S., Purdue University
Post-Doctoral Studies, Harvard University
Theoretical Biophysical and Physical Organic Chemistry

My computational and theoretical research program is based on the integration of four principal areas of expertise involving molecular dynamics simulations, quantum mechanical methodologies, and algorithm development. Each research area plays a critical role in our efforts to further the scientific advances and discoveries in the following research fields:

  • Energy Landscapes: Biomolecular Energy and Motion
  • Catalysis of Organic Reactions: Room Temperature Ionic Liquids
  • Nanotechnology: Molecular Receptors for Binding and Reactions
Energy Landscapes

We have made many significant advances in the understanding of protein energy landscapes by studying the relationship between biomolecular motion and energy. We now have a better understanding on how proteins use biomechanical motion to carry out their function. Our research focuses upon two long-standing and controversial issues involving carbonmonoxy myoglobin (MbCO), as described below.

Although the presence of atmospheric oxygen is a necessary requirement for life, oxygen has recently been implicated as playing a contributing role in certain pathological conditions. Free radicals (or active oxygen) derived from the interaction of organic matter with molecular oxygen, participate in some of the most pernicious forms of chemical degradation such as aging, cancer, and neuronal atrophy.

Not surprisingly, oxygen derived damage to materials also has great commercial implications. The reactions of molecular oxygen have been implicated in the oxidative deterioration of petroleum distillates. Various electron-rich, aromatic, nitrogen-containing heterocyclic compounds (such as pyrroles, indoles, and carbazoles) have been shown to react with molecular oxygen and cause degradation of petroleum products.

Our current efforts are directed at a detailed investigation of the reaction of molecular oxygen with various indole and carbazole derivatives. Identification of both the final oxidation products and reactive intermediates will be stressed. Also, interactive effects of various fuel components (organic acids, metals and sulfur compounds) on the course of heterocyclic oxidation will be examined.

The final phase of this study will involve the rational design of antioxidants that will minimize sediment formation during the oxidation of electron-rich aromatic nitrogen heterocycles in fuel.