SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps
dc.contributor.author
dc.date.accessioned
2017-02-06T13:18:42Z
dc.date.available
2017-02-06T13:18:42Z
dc.date.issued
2016
dc.identifier.issn
0276-7333
dc.identifier.uri
dc.description.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
dc.description.sponsorship
A.P. thanks the Spanish MINECO for project CTQ2014-59832-JIN and European Commission for a Career Integration Grant (CIG09-GA-2011-293900)
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society (ACS)
dc.relation
info:eu-repo/grantAgreement/MINECO//CTQ2014-59832-JIN/ES/ESCANEO COMPUTACIONAL DE RELACIONES ESTRUCTURA%2FACTIVIDAD DE CATALIZADORES DE OXIDACION DEL AGUA PARA LA GENERACION DE H2/
dc.relation.isformatof
Reproducció digital del document publicat a: http://dx.doi.org/10.1021/acs.organomet.6b00371
dc.relation.ispartof
© Organometallics, 2016, vol. 35, núm. 13, p. 2286−2293
dc.relation.ispartofseries
Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.subject
dc.title
SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.embargo.terms
Cap
dc.relation.projectID
info:eu-repo/grantAgreement/EC/FP7/293900/EU/Ab initio Statics and Molecular Dynamics Simulation of Olefin Metathesis Catalysts for pharmacological purposes/COMPUTEDRUG
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
025571
dc.contributor.funder
dc.relation.FundingProgramme
dc.relation.ProjectAcronym
dc.identifier.eissn
1520-6041