Computational Chemistry Group
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About
The Kozlowski group is mainly focused on the application of electronic structure theory (DFT, CASSCF, MP2) and hybrid quantum mechanics/molecular mechanics (QM/MM) methods to understand the catalytic and photolytic mechanisms of vitamin B12-dependent enzymes. Vitamin B12 which is also known as cyanocobalamin (CNCbl) is biologically inactive. It has two biologically active derivatives, adenosylcobalamin (AdoCbl) and methylcobalamin (MeCbl). These two molecules act as a cofactor to catalyze numerous enzymatic reactions and also undergo photolysis upon the excitation with light. A primary motivation of our work is to understand the mechanism of photolysis and the native catalytic mechanisms for AdoCbl and MeCbl-dependent metalloenzymes. The three focal points of our current studies are the photolysis of the Co-C bond in the enzymatic environment, coenzyme B12-dependent enzymatic catalysis and cobalamin mediated methyl transfer reactions. AdoCbl-dependent eliminases and mutases, MeCbl-dependent methyltransferases and the AdoCbl based photoreceptor CarH are preferred systems for study. There are many applications of B12 chemistry and photochemistry including light-activated drug design, DNA photo regulation and OH radical generation. In addition, we actively collaborate with different experimental groups inside and outside of the USA.
Team
Pawel M. Kozlowski, Principal Investigator
pawel@louisville.edu | View Research Profile
- Saptarshi Saha, M.S., Doctoral Student
Our Work
- Quantum chemistry
- Electronic strcuture theory
- Catalytic and photolytic mechanisms of vitamin B12-dependent enzymes
- Triplet energy transfer
M. J. Mackintosh (Toda), P. Lodowski, P. M. Kozlowski, “Photoproduct Formation in Coenzyme B12-dependent CarH Photoreceptor via a Triplet Pathway” Journal of Photochemistry and Photobiology B, 245, 112751 (2023).
L. M. Thompson, E. M. Kempfer-Robertson, S. Saha, S. Parmer, P. M. Kozlowski, “Nonorthogonal Multireference Wavefunction Description of Triplet-Triplet Energy Transfer Couplings”, Journal of Chemical Theory and Computation, 19, 7685-7694 (2023).
S. Parmar, S. Handa, P. M. Kozlowski, “Mechanistic Insights into Photo-assisted DMF Cleavage Mediated by Charge Transfer Reaction”, Journal of Photochemistry and Photobiology A, 446, 115155 (2024).
S. Parmar, P. Lodowski, P. M. Kozlowski, “Photochemical Mechanism of Co-C Bond Activation via Triplet Energy Transfer in Ethyl(aqua)cobaloxime”, Journal of Physical Chemistry A, 128, 7747-7760 (2024).