title: CADEE: Computer-Aided Directed Evolution of Enzymes.
abstract: The tremendous interest in enzymes as biocatalysts has led to extensive work in enzyme engineering, as well as associated methodology development. Here, a new framework for computer-aided directed evolution of enzymes (CADEE) is presented which allows a drastic reduction in the time necessary to prepare and analyzein silicosemi-automated directed evolution of enzymes. A pedagogical example of the application ofCADEEto a real biological system is also presented in order to illustrate theCADEEworkflow.
authors.affiliation: Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University , BMC Box 596, S-751 24 Uppsala, Sweden.
authors.forename: Beat Anton
authors.initials: BA
authors.lastname: Amrein
authors.affiliation: Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University , BMC Box 596, S-751 24 Uppsala, Sweden.
authors.forename: Fabian
authors.initials: F
authors.lastname: Steffen-Munsberg
authors.affiliation: Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University , BMC Box 596, S-751 24 Uppsala, Sweden.
authors.forename: Ireneusz
authors.initials: I
authors.lastname: Szeler
authors.affiliation: Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University , BMC Box 596, S-751 24 Uppsala, Sweden.
authors.forename: Miha
authors.initials: M
authors.lastname: Purg
authors.affiliation: Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University , BMC Box 596, S-751 24 Uppsala, Sweden.
authors.forename: Yashraj
authors.identifier: https://orcid.org/0000-0002-7643-9867
authors.initials: Y
authors.lastname: Kulkarni
authors.affiliation: Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University , BMC Box 596, S-751 24 Uppsala, Sweden.
authors.forename: Shina Caroline Lynn
authors.initials: SC
authors.lastname: Kamerlin
keywords: computational directed evolution; computational enzyme design; distributed computing; empirical valence bond; triosephosphate isomerase