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

Handle URI:
http://hdl.handle.net/10754/615925
Title:
SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps
Authors:
Falivene, Laura ( 0000-0003-1509-6191 ) ; Credendino, Raffaele; Poater, Albert ( 0000-0002-8997-2599 ) ; Petta, Andrea; Serra, Luigi; Oliva, Romina; Scarano, Vittorio; Cavallo, Luigi ( 0000-0002-1398-338X )
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)
Citation:
SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps 2016 Organometallics
Publisher:
American Chemical Society (ACS)
Journal:
Organometallics
Issue Date:
27-Jun-2016
DOI:
10.1021/acs.organomet.6b00371
Type:
Article
ISSN:
0276-7333; 1520-6041
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).
Additional Links:
http://pubs.acs.org/doi/abs/10.1021/acs.organomet.6b00371
Appears in Collections:
Articles

Full metadata record

DC FieldValue Language
dc.contributor.authorFalivene, Lauraen
dc.contributor.authorCredendino, Raffaeleen
dc.contributor.authorPoater, Alberten
dc.contributor.authorPetta, Andreaen
dc.contributor.authorSerra, Luigien
dc.contributor.authorOliva, Rominaen
dc.contributor.authorScarano, Vittorioen
dc.contributor.authorCavallo, Luigien
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 Organometallicsen
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.en
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).en
dc.language.isoenen
dc.publisherAmerican Chemical Society (ACS)en
dc.relation.urlhttp://pubs.acs.org/doi/abs/10.1021/acs.organomet.6b00371en
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.htmlen
dc.titleSambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Mapsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.identifier.journalOrganometallicsen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionInstitut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Girona 17003, Spainen
dc.contributor.institutionDipartimento di Informatica ed Applicazioni, University of Salerno, Fisciano (SA), Italyen
dc.contributor.institutionDepartment of Sciences and Technologies, University “Parthenope” of Naples, Centro Direzionale Isola C4, Naples 80143, Italyen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorFalivene, Lauraen
kaust.authorCredendino, Raffaeleen
kaust.authorPoater, Alberten
kaust.authorCavallo, Luigien
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