Metals participate in the broad number of enzymes underlaying their structure, mechanisms and functions. The present study focuses on two groups of enzymes: Zn (II)-dependent Matrix Metalloproteinases; ii) Non-Heme Fe (II) and 2-oxoglutarate-dependent DNA modifying enzymes. Both groups of enzymes are involved in important biochemical processes in humans and are related to diseases. Applying Quantum Mechanics (QM), Molecular Dynamics, Combined Quantum Mechanics and Molecular Mechanics (QM/MM) methods the study provides advanced understanding of missing key aspects of the mechanisms of the above enzymes. In particular the effects of the conformational changes on the formation of the catalytically productive MMP-1 ES complex are revealed as well as the effects of the residues from the second sphere and long-range correlated motions on the catalytic mechanism of DNA modifying enzymes.

Computational insights in the structure function relationships of metalloenzymes

ACS Fall 2021

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