Computational modeling of carbohydrate processing enzymes reactions

Fernanda Mendoza, Laura Masgrau

Research output: Contribution to journalReview articlepeer-review

9 Citations (Scopus)


Carbohydrate processing enzymes are of biocatalytic interest. Glycoside hydrolases and the recently discovered lytic polysaccharide monooxygenase for their use in biomass degradation to obtain biofuels or valued chemical entities. Glycosyltransferases or engineered glycosidases and phosphorylases for the synthesis of carbohydrates and glycosylated products. Quantum mechanics-molecular mechanics (QM/MM) methods are highly contributing to establish their different chemical reaction mechanisms. Other computational methods are also used to study enzyme conformational changes, ligand pathways, and processivity, e.g. for processive glycosidases like cellobiohydrolases. There is still a long road to travel to fully understand the role of conformational dynamics in enzyme activity and also to disclose the variety of reaction mechanisms these enzymes employ. Additionally, computational tools for enzyme engineering are beginning to be applied to evaluate substrate specificity or aid in the design of new biocatalysts with increased thermostability or tailored activity, a growing field where molecular modeling is finding its way.

Original languageEnglish
Pages (from-to)203-213
Number of pages11
JournalCurrent Opinion in Chemical Biology
Publication statusPublished - Apr 2021


  • Enzyme engineering
  • Enzyme mechanisms
  • Glycosidases
  • Glycosyltransferases
  • Glycosynthases
  • Molecular dynamics
  • Quantum mechanics/molecular mechanics (QM/MM)
  • Transglycosidases

ASJC Scopus subject areas

  • Analytical Chemistry
  • Biochemistry


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