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Manoj Kumar

Graduate Student Name
Phone: 502-852-2330
Office: CHEM 135
Advisor: Prof. Pawel M. Kozlowski


BSc 2004, SVSD PG College Bhatoli, Una, Himachal Pradesh, India

MSc 2006, Department of Chemistry, Panjab University, Chandigarh, India

PhD 2012, Department of Chemistry, University of Louisville, Louisville, KY, USA.


Research Interests

 Molecular modelling of homogenous/heterogenous catalysis
Computational exploration of the structure-reactivity relationship in the complex biological systems

Current Specific Aims:

(i) Understanding the Mechanistic Routes of the Catalytic Cycles of B12-Dependent Enzymes
(ii) Studying the Reactivation Cycles of Methyltransferases and ATP:corrinoid Adenosyltransferases
(iii) Computational Modelling of the B12-Redox Chemistry.
(iv) Computational Spectroscopy of Vitamin B12 Derivatives.

Research Highlights

Computationally validated the existance of an unprecedented Co(I)--H Interaction that has significant catalytic relevance for a broad family of methyltransferases and adenosyltransferases.

Fellowships, Honors and Awards

University of Louisville Graduate Dean's Citation for Excellence in Graduate Studies, 2012.

University of Louisville PhD Dissertation Completion Award, Spring 2012.

NSF Travel Award for attending 4th International Workshop and School “Time-Dependent Density-Functional Theory: Prospects and Applications” Benasque, Spain, 2nd - 15th January, 2010.


UCSD Travel Award for attending 2009 CTBP Summer School, UCSD, La Jolla, San Diego, 4th - 7th August, 2009.

University of Louisville Presitigous Graduate Fellowship, fall 2007 - fall 2008.

Department of Science and Technology (Govt. of India) Award (DST) for attending 18th meeting of “Noble Laureates and Students in Chemistry”, Lindau, Germany, 25th - 30th June, 2006.

Rajiv Gandhi National Talent Research Scholar Award (in the category of Theoretical Sciences), 2005, JNCASR, Bangalore.

Gold Medalist, BS 2004.

National Merit Scholarship, 1999-2004.

State Merit Scholarship, 1994-1999.


Significant Research Publications 

1.     M. Kumar, and P. M. Kozlowski, “Why Hydroxocobalamin is Photocatalytically Active?”,  Chem. Phys. Lett. 2012 (accepted).

2.       M. Kumar, and P. M. Kozlowski, “Can The Local Enzyme Scaffold Participate in Co1+--H Bond Formation?: Structural and Biological Consequences for Methyltransferases” J. Biol. Inorg. Chem. 2012 (being reviewed).

3.       M. Kumar, H. Hirao and P. M. Kozlowski, “Co1+--H Interaction Inspired Alternate Coordination Geometries of Biologically Important Cob(I)alamin: Possible Structural and Mechanistic Consequences for Methyltransferases”, J. Inorg. Biochem. 2012 (being revised).

4.       M. Kumar, and P. M. Kozlowski, “Corrin Ring-Based Structural Frustration Tunes The Redox Character of a B12 cofactor: Implications for PCET-Inspired Catalysis” ChemComm 2012, 48, 4456-4458 (invited article for a special issue on Phthalocyanins and Porphyrins).

5.  M. Kumar, N. 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.

6.  M. Kumar, W. Galezowski and P. M. Kozlowski, “Computational Modelling of Electrochemistry of B12 Cofactors”, Int. J. Quant. Chem. 2012 (accepted, contribution for a special issue on the 7th Congress of the International Society for Theoretical Chemical Physics, Waseda, Japan, 2011)

7.     P. M. Kozlowski, M. Kumar, P. Piecuch, W. Li, P. Lodowki, and M. Jaworska, “The Co-C Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on DFT, CASSCF/CASPT2 and Completely Renormalized Coupled-Cluster Calculations.”, J. Chem. Theory Comput. 2012 (accepted,10.1021/ct300170y).

8.   P. M. Kozlowski, T. Kamachi, M. Kumar, and K. Yoshizawa, “Reductive Elimination Reaction Pathway for Homocysteine to Methionine Conversion in Cobalamin-dependent Methionine Synthase”, J. Biol. Inorg. Chem. 2012, 17, 611-619.

9.   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.

10.  P. M. Kozlowski, T. Kamachi, M. Kumar, and K. Yoshizawa, “Intial Step of B12-Dependent Enzymatic Catalysis: Energetic Implications Regarding the Involvement of One-Electron Reduced form of Adenosylcobalamin Cofactor”, J. Biol. Inorg. Chem. 2011, 17, 293-300.

11.   N. Kumar, M. Jaworska, P. Lodowski, M. Kumar and P. M. Kozlowski, “Electronic Structure of Cofactor-Substrate Reactant Complex Involved in the Methyl Transfer Reaction Catalyzed by Cobalamin-Dependent Methionine Synthase” J. Phys. Chem. B 2011, 115, 6722-6731 (Total Citations =1).

12.  C. A. Masitas, M. Kumar, M. S. Mashuta, P. M. Kozlowski and C. A.Grapperhaus “Controlled Sulfur Oxygenation of the Ruthenium Dithiolate (bmmp-TASN)RuPPh3 under Limiting O2 Conditions Yields Thiolato/Sulfinato, Sulfenato/Sulfinato, and Bis-Sulfinato Derivatives”, Inorg. Chem. 2010, 49, 10875-10881 (Total Citations =4).

13.   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 (Total Citations =11).

14. M. Alfonso-Prieto, X. Bairnes, M. Kumar, C. Rovira and P. M. Kozlowski, “The Co-C bond cleavage mechanism in cobalamin-dependent methionine synthase: a Theoretical Study”, J. Phys. Chem. B 2010, 114, 12965-12971 (Total Citations =5).

15.   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 (Total Citations =7).

16.   P. Lodowki, M. Jaworska, T.Andruniów, M. Kumar and P. M. Kozlowski, “Photodissociation of Co-C bond in Methyl- and Ethylcobalamin: An Insight from DFT Calculations”, J. Phys. Chem. B 2009, 113, 6898-6909 (Total Citations =7). 

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