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    SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps

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    Type
    Article
    Authors
    Falivene, Laura cc
    Credendino, Raffaele
    Poater, Albert cc
    Petta, Andrea
    Serra, Luigi
    Oliva, Romina cc
    Scarano, Vittorio
    Cavallo, Luigi cc
    KAUST Department
    Chemical Science Program
    KAUST Catalysis Center (KCC)
    Physical Science and Engineering (PSE) Division
    Date
    2016-06-27
    Online Publication Date
    2016-06-27
    Print Publication Date
    2016-07-11
    Permanent link to this record
    http://hdl.handle.net/10754/615925
    
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    Abstract
    Developing more efficient catalysts remains one of the primary targets of organometallic chemists. To accelerate reaching this goal, effective molecular descriptors and visualization tools can represent a remarkable aid. Here, we present a Web application for analyzing the catalytic pocket of metal complexes using topographic steric maps as a general and unbiased descriptor that is suitable for every class of catalysts. To show the broad applicability of our approach, we first compared the steric map of a series of transition metal complexes presenting popular mono-, di-, and tetracoordinated ligands and three classic zirconocenes. This comparative analysis highlighted similarities and differences between totally unrelated ligands. Then, we focused on a recently developed Fe(II) catalyst that is active in the asymmetric transfer hydrogenation of ketones and imines. Finally, we expand the scope of these tools to rationalize the inversion of enantioselectivity in enzymatic catalysis, achieved by point mutation of three amino acids of mononuclear p-hydroxymandelate synthase.
    Citation
    SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps 2016 Organometallics
    Sponsors
    This work was supported by the King Abdullah University of Science and Technology (KAUST). A.P. thanks the Spanish MINECO for project CTQ2014-59832-JIN and European Commission for a Career Integration Grant (CIG09-GA-2011-293900).
    Publisher
    American Chemical Society (ACS)
    Journal
    Organometallics
    DOI
    10.1021/acs.organomet.6b00371
    Additional Links
    http://pubs.acs.org/doi/abs/10.1021/acs.organomet.6b00371
    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.organomet.6b00371
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

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