Ph.D. University of Arkansas, 1999
Phone: 718-951-5000 x2822
Grant Support: NIH SCORE, $200,000
Nature of Research
Computational modeling in Jarzecki’s research laboratory focus on structure, function, spectroscopic properties and biological paths of the “life” elements, and their changes caused by the toxic elements. With the financial support from the National Institutes of Health he initiated a systematic computational methodology aimed at elucidating the essential connections between lead coordination preferences and lead toxicity. He has developed a reliable modeling of resonance Raman intensity patterns emerging from the UV excitations of lead-thiolate charge transfer bands commonly observed in lead substituted proteins. These simulations allow for spectroscopic characterization of various lead sites in proteins and to bridge spectroscopic observations with the structure and function of lead-binding sites leading to understanding lead poisoning at the molecular level. Jarzecki’s work is designed to exploit the power of computational modeling, in combination with resonance Raman spectroscopy and to provide a fruitful interaction between computations and experiment. Application of similar computational strategies to model other heavy metal toxic ions such as mercury, arsenic, cadmium and chromium are also in progress.
Rotation Projects
The students who enter the research lab are exposed to state-of-the-art computational techniques. The rotational, short projects could involve exploration of molecular properties on the ground and excited state energy surfaces, mode analysis in vibrational spectroscopy, molecular orbital analysis and electronic excitations in absorption spectroscopy, determination of optical properties in optically active molecules, computational determination of heavy metal isotropic fractionation relevant for geobiochemical and environmental science.
References
A.A. Jarzecki (2007) “Lead Poisoned Zinc Fingers: Quantum-Mechanical Exploration of Structure, Coordination and Electronic Excitations” Inorganic Chemistry, 46, 7509-7521.
P.M. Kozlowski, T. Andruniow, A.A. Jarzecki, M. Zgierski, T.G. Spiro (2006) DFT analysis of Co-alkyl and Co-adenosyl vibrational modes in B12-cofactors Inorganic Chemistry, 45, 5585-5590.
V. Guallar, A.A. Jarzecki, R.A. Friesner, and T.G. Spiro (2006) Modeling of ligation-induced helix/loop displacements in myoglobin: Toward an understanding of hemoglobin allostery Journal of the American Chemical Society, 128: 5427-5435.
P.M. Kozlowski, V.V. Nazarenko, A.A. Jarzecki (2006) DFT analysis of interligand vibrations in a hydroperoxo complex of cobalt bleomycin Inorganic Chemistry, 45: 1424-1426.
G.P. Horsman, A. Jirasek, F.H. Vaillancourt, C.J. Barbosa, A.A. Jarzecki, C. Xu, Y. Mekmouche, T.G. Spiro, J.D. Lipscomb, M.W. Blades, R.F.B. Turner, L.D. Eltis (2005) Spectroscopic studies of the anaerobic enzyme-substrate complex of catechol 1,2-dioxygenase Journal of the American Chemical Society, 127: 16882-16891.