Department of Chemistry
University of Louisville
2320 South Brook Street
Louisville, KY 40292

Phone Numbers:
(502) 852-6798 (phone)
(502) 852-8149 (fax)

Phone: 502-852-6609
pawel@louisville.edu

The Kozlowski Group is mainly concerned with the application of quantum mechanical principles to problems in molecular structure, dynamics and spectroscopy and with work on quantum-mechanical methods to improve their reliability and physical credibility.  The general aim is to obtain a correct quantitative description for important physical and chemical properties of molecules.  Our research interest is focused on the application of computational chemistry to solve problems of a bioinorganic nature.  Our current projects exploit the capability of modern computational chemistry using density functional theory (DFT); hybrid methods based on DFT and molecular mechanics (MM).  We are currently researching the electronic function of Cobalamine (B₁₂) and pi-cation radicals of porphyrin systems.  We are also in close collaboration with the University of Louisville's James Graham Brown Cancer Center in the investigation of the structure and biological function of the chemotherapeutic agent bleomycin. 
 

Infrared Spectra of Nickel Octaethylporphyrin and Its Isotopomers Computed via Density Functional Theory-Scaled Quantum Mechanical (DFT-SQM) Method
Lindy K. Stoll, Marek Z. Zgierski and Pawel M. Kozlowski
J. Phys. Chem. A 107,  2003, 4165-4171

FeNO structure in distal pocket mutants of myoglobin based on resonance Raman spectroscopy
Candace M. Coyle, Kathleen M. Vogel, Thomas S. Rush, III, Pawel M. Kozlowski, Robert Williams, Thomas G. Spiro, Yi Dou, Masao Ikeda-Saito, John S. Olson and Marek Z. Zgierski
Biochemistry 2003, 42, 4896-4903

Synthesis and Characterization of N₂S₃X-Fe Models of Iron-Containing Nitrile Hydratase
C. A. Grapperhaus, Ming Li, Apurba K. Patra, Selma Poturovic, Pawel M. Kozlowski, Marek Z. Zgierski and Mark S. Mashuta
Inorg. Chem. 2003, 42, 4382-4388

NO-Bound Myoglobin: Structural Diversity and Dynamics of the NO Ligand
Tomasz Zemojtel, Matteo Rini, Karsten Heyne, Thomas Dandekar, Erik T. J. Nibbering and Pawel M. Kozlowski
J. Am. Chem. Soc. 2004, 126, 1930-1931

Density Functional Theory and Molecular Mechanics Study of the Relationship between the Structure of Coenzyme B₁₂ and Its Binding to Methylmalonyl-CoA Mutase
Marek Freindorf and Pawel M. Kozlowski
A Combined  J. Am. Chem. Soc. 2004, 126, 1928-1929

Synthesis and Oxygenation of a Nickel(II) and Zinc(II) Dithiolate: An Experimental and Theoretical Comparison
Craig A. Grapperhaus, Christopher S. Mullins, Pawel M. Kozlowski and Mark S. Mashuta
Inorg. Chem. 2004, 43, 2859-2866

FeNO structure in distal pocket mutants of myoglobin based on resonance Raman spectroscopy. [Erratum to document cited in CA139:032278]
Candace M. Coyle, Kathleen M. Vogel, Thomas S. Rush, Pawel M. Kozlowski, Robert Williams, Thomas G. Spiro, Yi Dou, Masao Ikeda-Saito, John S. Olson and Marek Z. Zgierski
Biochemistry 2003, 42, 10342 (2003).

Theoretical analysis of singlet and triplet excited states of nickel porphyrins
Serguei Patchkovskii, Pawel M. Kozlowski and Marek Z. Zgierski
J. Chem. Phys. 2004, 121, 1317-1324

Electronic and Steric Influence of Trans Axial Base on the Stereoelectronic Properties of Cobalamins
Pawel M. Kozlowski and Marek Z. Zgierski
J. Phys. Chem. B 2004, 108, 14163-14170