SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps
KAUST DepartmentChemical Science Program
KAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division
Online Publication Date2016-06-27
Print Publication Date2016-07-11
Permanent link to this recordhttp://hdl.handle.net/10754/615925
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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.
CitationSambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps 2016 Organometallics
SponsorsThis 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).
PublisherAmerican Chemical Society (ACS)