Ph.D., University of Arkansas

Theoretical Chemistry and Biochemistry

Theoretical: prediction of molecular and spectroscopic properties (UV, infrared, Raman and resonance Raman) of molecules with a special focus on transition and heavy metal compounds. Various applications of electronic structure calculations to enhance understanding of the structure and function of metals essential for life and the toxicity of heavy metals. His research interests and computational applications span areas of modern chemistry, biochemistry, geochemistry and environmental science.

Kupcewicz, Bogumiła, Andrzej A. Jarzęcki, Magdalena Małecka, Urszula Krajewska and Marek Rozalski, "Cytotoxic Activity of Substituted Chalcones in Terms of Molecular Electronic Properties." Bioorganic & Medical Chemistry Letters 24: 4260-65. (Books and Publications: Peer Reviewed Article) 2014

Kruft, Bonnie I., James M. Harrington, Owen W. Duckworth and Andrzej A. Jarzęcki. "Quantum Mechanical Investigation of Aqueous Desferrioxamine B Metal Complexes: Trends in Structure, Binding, and Infrared Spectroscopy." Journal of Inorganic Biochemistry 129: 150-61. (Books and Publications: Peer Reviewed Article) 2013

"Quantum-Mechanical Study of Lead Coordination in Sulfur-Rich Proteins: Mode and Structure Recognition in UV Resonance Raman Spectra." Journal of Physical Chemistry A 116: 571-81. (Books and Publications: Peer Reviewed Article) 2012

Gurusamy Balakrishnan, Andrzej A. Jarzecki, Qiang Wu, Pawel M. Kozlowski, Daojing Wang and Thomas G. Spiro. "Mode Recognition in UV Resonance Raman Spectra of Imidazole: Histidine Monitoring in Proteins." Journal of Physical Chemistry B 116: 9387-95. (Books and Publications: Peer Reviewed Article) 2012

Harrington, James M., Dorothy L. Parker, John R. Bargar, Andrzej A. Jarzecki, Bradley M. Tebo, Garrison Sposito and Owen W. Duckworth. "Structural Dependence of Mn Complexation by Siderophores: Donor Group Dependence on Complex Stability and Reactivity." Geochimica et Cosmochimica Acta 88: 106-19. (Books and Publications: Peer Reviewed Article) 2012

Harrington, James M., John R. Bargar, Andrzej A. Jarzecki, James G. Roberts, Leslie A. Sombers and Owen W. Duckworth. "Trace Metal Complexation by the Triscatecholate Siderophore Protochelin: Structure and Stability." Biometals 25: 393-412. (Books and Publications: Peer Reviewed Article) 2012

Zhao, Xiangbo, Abdelahad Khajo, Sanchez Jarrett, Javier Suarez, Yan Levitsky, Richard M. Burger, Andrzej A. Jarzecki and Richard S. Magliozzo. "Specific Function of the Met-Tyr-Trp Adduct Radical and Residues Arg-418 and Asp-137 in the Atypical Catalase Reaction of Catalase-Peroxidase KatG" Journal of Biological Chemistry 287: 37057-65. (Books and Publications: Peer Reviewed Article) 2012

"Quantum-Mechanical Calculations of Resonance Raman Intensities: The Weighted-Gradient Approximation." Journal of Physical Chemistry A 113: 2926-34. (Books and Publications: Peer Reviewed Article) 2009

Duckworth, O.W., J.R. Bargar, A.A. Jarzecki, O. Oyerinde, T.G. Spiro and G. Sposito. "The Exceptionally Stable Cobalt(III)-desferrioxamine B Complex." Marine Chemistry 113: 114-22. (Books and Publications: Peer Reviewed Article) 2009

Rajapakse, C.S.K., A. Martnez, B. Naoulou, A.A. Jarzecki, L. Surez, C. Deregnaucourt, V. Sinou, J. Schrvel, E. Musi, G. Ambrosini, G.K. Schwartz and R.A. Sanchez-Delgado. "Synthesis, Characterization, and In Vitro Antimalarial and Antitumor Activity of New Ruthenium(II) Complexes of Chloroquine." Inorganic Chemistry 48: 1122-31. (Books and Publications: Peer Reviewed Article) 2009

Suarez, J. K. Ranguelova, A.A. Jarzecki, J. Manzerova, V. Krymov, X. Zhao, S. Yu, L. Metlitsky, G.J. Gerfen and R.S. Magliozzo. "An Oxyferrous Heme/Protein-Based Radical Intermediate Is Catalytically Competent in the Catalase Reaction of M. tuberculosis catalase-peroxidase (KatG)." Journal of Biological Chemistry 284: 7017-29. (Books and Publications: Peer Reviewed Article) 2009

Kozlowski, P.M., J.R. Bingham and A.A. Jarzecki. "Theoretical Analysis of Core Effect in Metalloporphyrins." Journal of Physical Chemistry A 112: 12781-88. (Books and Publications: Peer Reviewed Article) 2008

"Lead Poisoned Zinc Fingers: Quantum-Mechanical Exploration of Structure, Coordination and Electronic Excitations." Inorganic Chemistry 46: 7509-21. (Books and Publications: Peer Reviewed Article) 2007

Guallar, V., A.A. Jarzecki, R.A. Friesner and T.G. Spiro. "Modeling of Ligation-Induced Helix/Loop Displacements in Myoglobin: Toward an Understanding of Hemoglobin Allostery." Journal of the American Chemical Society 128: 5427-35. (Books and Publications: Peer Reviewed Article) 2006

Kozlowski, P.M., T. Andruniow, A.A. Jarzecki, M. Zgierski and T.G. Sprio. "DFT Analysis of Co-alkyl and Co-adenosyl Vibrational Modes in B12-cofactors." Inorganic Chemistry 45: 5585-90. (Books and Publications: Peer Reviewed Article) 2006

Kozlowski, P.M., V.V. Nazarenko and A.A. Jarzecki. "DFT Analysis of Interligand Vibrations in a Hydroperoxo Complex of Cobalt Bleomycin." Inorganic Chemistry 45: 1424-26. (Books and Publications: Peer Reviewed Article) 2006

Anbar, A.D., A.A. Jarzecki and T.G. Spiro. "Theoretical Investigation of Iron Isotope Fractionation Between Fe(H2O)63+ and Fe(H2O)62+: Implications for Iron Stable Isotope Geochemistry." Geochimica et Cosmochimica Acta 69: 825-37. (Books and Publications: Peer Reviewed Article) 2005

De Angelis, F., A.A. Jarzecki, R. Car and T.G. Spiro. "Quantum Chemical Evaluation of Protein Over Heme Ligation: CO/O2 Discrimination in Myoglobin." Journal of Physical Chemistry B 109: 3065-70. (Books and Publications: Peer Reviewed Article) 2005

Edwards, D.C., S.B. Nielsen, A.A. Jarzecki and T.G. Spiro. "Experimental and Theoretical Vibrational Spectroscopy Studies of Acetohydroxamic Aacid and Desferrioxamine B in Aqueous Solution: Effects of pH and Iron Complexation." Geochimica et Cosmochimica Acta 69: 3237-48. (Books and Publications: Peer Reviewed Article) 2005

Horsman, G.P., 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 and L.D. Eltis. "Spectroscopic Studies of the Anaerobic Enzyme-Substrate Complex of Catechol 1,2-dioxygenase." Journal of the American Chemical Society 127: 16882-91. (Books and Publications: Peer Reviewed Article) 2005