Computational Enzymology

Computational enzymology is the scientific subdiscipline that applies computational molecular simulation and modeling to enzymes, in particular to simulate enzyme-catalyzed reactions.Computational enzymology is a rapidly developing and maturing scientific area, which is increasingly contributing to understanding mechanisms of enzyme catalysis, as well as for practical applications of enzymes.Computational modeling and simulation have the unique potential to offer detailed, atomic-resolution insight into the dynamics and reactions of biomolecules. Quantum mechanical electronics structure calculations can be useful for modeling reactions in models of enzyme active sites. Larger models can be treated with combined quantum mechanics/molecular mechanics or empirical valence bond methods, with which molecular dynamics simulations can be performed.


  • Molecular simulations of enzymes
  • Molecular modelling of enzymes
  • Fundamental mechanism of biological catalysts.
  • Activation of enzymes
  • Inhibition of enzymes

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