Computational strategies for the design of new enzymatic functions

K. ͆widerek, I. Tuñón, V. Moliner, J. Bertran

    Research output: Contribution to journalReview articleResearchpeer-review

    40 Citations (Scopus)


    © 2015 Elsevier Inc. In this contribution, recent developments in the design of biocatalysts are reviewed with particular emphasis in the de novo strategy. Studies based on three different reactions, Kemp elimination, Diels-Alder and Retro-Aldolase, are used to illustrate different success achieved during the last years. Finally, a section is devoted to the particular case of designed metalloenzymes. As a general conclusion, the interplay between new and more sophisticated engineering protocols and computational methods, based on molecular dynamics simulations with Quantum Mechanics/Molecular Mechanics potentials and fully flexible models, seems to constitute the bed rock for present and future successful design strategies.
    Original languageEnglish
    Article number6950
    Pages (from-to)68-79
    JournalArchives of Biochemistry and Biophysics
    Publication statusPublished - 15 Sep 2015


    • De novo design
    • Diels-Alder
    • Kemp elimination
    • Molecular dynamics
    • Protein design
    • QM/MM
    • Retro-Aldolase


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