Research Overview

Dr. Kozlowski’s research is concerned with the application of methods of computational chemistry to

solve problems of structure and function pertaining to transition metal systems’ ground and excited

states. It is particularly focused on studying complexes containing the corrin macrocycle such as

vitamin B12 and its derivatives. The research activities in this group can be grouped into three general

emphases - photochemistry and reactivity, enzymatic catalysis, and methyl transfer reactions.

Project SAM

Radical S-adenosyl methionine (SAM) enzymes constitutes a superfamily catalyzing reactions in all

forms of life. The essential step in all these enzymatic reactions is the formation of a highly reactive 5’-

deoxyadenosyl radical (5’-dAdo) through homolytic cleavage of SAM. Recently, an organometallic

intermediate Ω has been implicated to be formed during reaction in a significant number of radical

SAM enzymes. It has been hypothesized that 5’-dAdo formation is similar in both SAM and coenzyme

B12 in that both these molecules involve the breaking of carbon-Metal (Iron in SAM and Cobalt in

B12) bond. We intend to investigate this possibility through established electronic structure methods

and thereby decipher the actual electronic phenomenon going on in the carbon-metal dissociation in

VitB12 itself.

Computational Methods:

DFT, TD-DFT, HF, CASSCF, QM/MM, Molecular dynamics

Software:

Quantum chemistry software ORCA, Gaussian, GAMESS, NWCHEM

Computational Resources:

HPC, each job will require 48-72 processors (CPUs)

Students:

Saurav Parmar

Research is mainly focused on computational photochemistry of metalloenzymes, theoretical investigation of cob(I)alamin mediated methyl-transfer reactions and enzymatic catalysis. I apply different computational techniques like QM/MM, DFT, TD-DFT, CASSCF, Molecular Dynamics, Umbrella sampling to unravel the photochemistry and catalytic reactions of cobalamin-dependent enzymes.

Students:

Arghya Pratim Ghosh, Added 01/28/2021

Publications: https://kozlowskimpawel.wixsite.com/kozlowskigroup/publications

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