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dc.contributor.authorFalivene, Laura
dc.contributor.authorCredendino, Raffaele
dc.contributor.authorPoater, Albert
dc.contributor.authorPetta, Andrea
dc.contributor.authorSerra, Luigi
dc.contributor.authorOliva, Romina
dc.contributor.authorScarano, Vittorio
dc.contributor.authorCavallo, Luigi
dc.date.accessioned2016-07-11T09:35:55Z
dc.date.available2016-07-11T09:35:55Z
dc.date.issued2016-06-27
dc.identifier.citationSambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps 2016 Organometallics
dc.identifier.issn0276-7333
dc.identifier.issn1520-6041
dc.identifier.doi10.1021/acs.organomet.6b00371
dc.identifier.urihttp://hdl.handle.net/10754/615925
dc.description.abstractDeveloping 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.
dc.description.sponsorshipThis 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).
dc.language.isoen
dc.publisherAmerican Chemical Society (ACS)
dc.relation.urlhttp://pubs.acs.org/doi/abs/10.1021/acs.organomet.6b00371
dc.rightsThis is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes. http://pubs.acs.org/page/policy/authorchoice_termsofuse.html
dc.titleSambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps
dc.typeArticle
dc.contributor.departmentChemical Science Program
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.identifier.journalOrganometallics
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionInstitut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Girona 17003, Spain
dc.contributor.institutionDipartimento di Informatica ed Applicazioni, University of Salerno, Fisciano (SA), Italy
dc.contributor.institutionDepartment of Sciences and Technologies, University “Parthenope” of Naples, Centro Direzionale Isola C4, Naples 80143, Italy
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personFalivene, Laura
kaust.personCredendino, Raffaele
kaust.personPoater, Albert
kaust.personCavallo, Luigi
refterms.dateFOA2018-06-14T08:15:03Z


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