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    Towards the online computer-aided design of catalytic pockets

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    Name:
    Maps-NC-Manuscript-2019-07-04-No-Hihlight.pdf
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    Description:
    Accepted Manuscript
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    Type
    Article
    Authors
    Falivene, Laura cc
    Cao, Zhen
    Petta, Andrea
    Serra, Luigi
    Poater, Albert cc
    Oliva, Romina cc
    Scarano, Vittorio cc
    Cavallo, Luigi cc
    KAUST Department
    Chemical Science Program
    KAUST Catalysis Center (KCC)
    Physical Science and Engineering (PSE) Division
    Date
    2019-09-02
    Embargo End Date
    2020-03-02
    Permanent link to this record
    http://hdl.handle.net/10754/656688
    
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    Abstract
    The engineering of catalysts with desirable properties can be accelerated by computer-aided design. To achieve this aim, features of molecular catalysts can be condensed into numerical descriptors that can then be used to correlate reactivity and structure. Based on such descriptors, we have introduced topographic steric maps that provide a three-dimensional image of the catalytic pocket—the region of the catalyst where the substrate binds and reacts—enabling it to be visualized and also reshaped by changing various parameters. These topographic steric maps, especially when used in conjunction with density functional theory calculations, enable catalyst structural modifications to be explored quickly, making the online design of new catalysts accessible to the wide chemical community. In this Perspective, we discuss the application of topographic steric maps either to rationalize the behaviour of known catalysts—from synthetic molecular species to metalloenzymes—or to design improved catalysts.
    Citation
    Falivene, L., Cao, Z., Petta, A., Serra, L., Poater, A., Oliva, R., … Cavallo, L. (2019). Towards the online computer-aided design of catalytic pockets. Nature Chemistry, 11(10), 872–879. doi:10.1038/s41557-019-0319-5
    Sponsors
    L.C. thanks the King Abdullah University of Science and Technology (KAUST). This research used resources of the Core Labs and of the KAUST Supercomputing Laboratory. A.P. is a Serra Húnter fellow and thanks the Spanish MICINN for the project PGC2018- 097722-B-I00. R.O. thanks University Parthenope ‘Finanziamento per il Sostegno alla Ricerca Individuale di Ateneo – Annualità 2017’ for funding
    Publisher
    Springer Nature
    Journal
    Nature Chemistry
    DOI
    10.1038/s41557-019-0319-5
    Additional Links
    http://www.nature.com/articles/s41557-019-0319-5
    ae974a485f413a2113503eed53cd6c53
    10.1038/s41557-019-0319-5
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

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