Toward the computational design of artificial metalloenzymes: From protein-ligand docking to multiscale approaches

Victor Muñoz Robles, Elisabeth Ortega-Carrasco, Lur Alonso-Cotchico, Jaime Rodriguez-Guerra, Agustí Lledós, Jean Didier Maréchal

Research output: Contribution to journalArticleResearchpeer-review

33 Citations (Scopus)


© 2015 American Chemical Society. The development of artificial enzymes aims at expanding the scope of biocatalysis. Over recent years, artificial metalloenzymes based on the insertion of homogeneous catalysts in biomolecules have received an increasing amount of attention. Rational or pseudorational design of these composites is a challenging task because of the complexity of the identification of efficient complementarities among the cofactor, the substrate, and the biological partner. Molecular modeling represents an interesting alternative to help in this task. However, little attention has been paid to this field so far. In this manuscript, we aim at reviewing our efforts in developing strategies efficient to computationally drive the design of artificial metalloenzymes. From protein-ligand dockings to multiscale approaches, we intend to demonstrate that modeling could be useful at the different steps of the design. This Perspective ultimately aims at providing computational chemists with illustration of the applications of their tools for artificial metalloenzymes and convincing enzyme designers of the capabilities, qualitative and quantitative, of computational methodologies.
Original languageEnglish
Pages (from-to)2469-2480
JournalACS Catalysis
Issue number4
Publication statusPublished - 3 Apr 2015


  • artificial metalloenzymes
  • biocatalysis
  • molecular modeling
  • multiscale approaches
  • protein-ligand dockings


Dive into the research topics of 'Toward the computational design of artificial metalloenzymes: From protein-ligand docking to multiscale approaches'. Together they form a unique fingerprint.

Cite this