Post-Doctoral Research Associate
University of Kansas, Lawrence, KS-66045
Research Interests: Computational Bioinorganic Chemistry, Computational Organometallic Chemistry, and Computational Physical Organic Chemistry
The study of biologically and industrially important chemical processes at the molecular level using modern computational methods is my primary research interests.
My current research projects at CEBC, University of Kansas are focused on gaining an improved understanding of industrially important chemical processes, and involve extensive collaboration with Chemical Engineering groups of Professors Bala Subramaniam and Raghunath V. Chaudhari. With Professor Thompson, and in close collaboration with Professor Subramaniam’s research group, I am performing electronic structure calculations for finding the unconventional mechanistic pathways for the olefin ozonolysis that has not only received renewed attention as a means to break down long chain biomass molecules into more useful renewable chemical intermediates, but is also relevant in atmospheric context. With Professor Jackson, and in extensive collaboration with Professor Chaudhari’s lab, I am performing the quantum mechanical modelling of the rhodium-catalyzed hydroformylation process, which is one of the most important homogenously catalyzed industrial processes for the production of aldehydes and their derivatives.
During my PhD research work in Professor Kozlowski’s lab, I gained extensive experience in the application of ab initio quantum chemistry methods to the research problems of bioinorganic chemistry. Based on electronic structure calculations, we proposed a mechanism that can offer insight into the cobalt-carbon bond activation mechanism in B12-dependent mutases that catalyze a variety of complex chemical transformations. Our computational modeling studies of methyltransferases have predicted the existence of a new kind of interaction between the Co(I) ion of cob(I)alamin and its axial ligands, and has led to the "revision of the existing mechanism" for the cob(II)alamin/cob(I)alamin redox process, which is a key chemical event in the this class of transferases.
- M. Kumar, H. Hirao and P. M. Kozlowski, “Co2+/Co1+ Redox Tuning in Methyltransferases Induced by a Conformational Change at the Axial Ligand”, Inorg. Chem. 2012, 51, 5533-5538.
- M. Kumar, and P. M. Kozlowski, “Corrin Ring-Induced Redox Tuning” ChemComm 2012, 48, 4456-4458.
- M. Kumar, and P. M. Kozlowski, “A Biologically Relevant Co1+--H Bond: Possible Implications in the Protein-Induced Redox Tuning of Co2+/Co1+ Reduction”, Angew. Chem. Int. Ed. 2011, 50, 8702-8705.
- P. M. Kozlowski, T. Kamachi, M. Kumar, T. Nakayama and K. Yoshizawa, “Theoretical Analysis of Diradical Nature of Adenosylcobalamin Cofactor–Tyrosine Complex in B12-Dependent Mutases: Inspiring PCET-driven Enzymatic Catalysis”, J. Phys. Chem. B 2010, 114, 5928-5939.
- M. Kumar and P. M. Kozlowski, “Role of Tyrosine Residue in the Activation of Co-C bond in Coenzyme B12-Dependent Enzymes: Another Case of Proton-Coupled Electron Transfer?”, J. Phys. Chem. B 2009, 113, 9050-9054.