Computational and Experimental Investigations into the Structure-Function Relationship of Metalloenzymes for Biomedical and Industrial Catalysis

Abstract

Metalloenzymes play a crucial role in biological catalysis and have significant applications in biomedical and industrial fields. Understanding their structure-function relationship through computational and experimental approaches provides valuable insights into their mechanism, stability, and efficiency. Computational methods such as molecular dynamics (MD), quantum mechanics/molecular mechanics (QM/MM) simulations, and density functional theory (DFT) offer detailed perspectives at the atomic level, while experimental techniques like X-ray crystallography, electron paramagnetic resonance (EPR), and spectroscopic methods validate these models. Recent studies have highlighted key structural motifs that influence enzyme functionality and their potential in drug design and industrial biocatalysis. This review integrates computational and experimental findings to elucidate how metalloenzymes operate and how they can be engineered for enhanced activity.