Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology

Computational enzymology is a rapidly maturing field that is increasingly integral to understanding mechanisms of enzyme-catalyzed reactions and their practical applications. Combined quantum mechanics/molecular mechanics (QM/MM) methods are important in this field. By treating the reacting species with a quantum mechanical method (i.e., a method that calculates the electronic structure of the active site) and including the enzyme environment with simpler molecular mechanical methods, enzyme reactions can be modeled. Here, we review QM/MM methods and their application to enzyme-catalyzed reactions to investigate fundamental and practical problems in enzymology. A range of QM/MM methods is available, from…

• EA
  Engineering and Physical Sciences Research Council

  Awards: EP/G042853/1, EP/E022197/1, EP/G002843/1, EP/I030395/1, EP/J010588/1, EP/G007705/1, EP/L000253/1
• BA
  Biotechnology and Biological Sciences Research Council

  Award: BB/K016601/1