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| Ministerio de EconomÃa y Competitividad (Espanya) | |
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Falivene, Laura
Credendino, Raffaele Poater Teixidor, Albert Petta, Andrea Serra, Luigi Oliva, Romina Scarano, Vittorio Cavallo, Luigi |
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| 2018 June 5 | |
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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 A.P. thanks the Spanish MINECO for project CTQ2014-59832-JIN and European Commission for a Career Integration Grant (CIG09-GA-2011-293900) |
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| http://hdl.handle.net/2072/319325 | |
| eng | |
| American Chemical Society (ACS) | |
| Tots els drets reservats | |
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QuÃmica organometà l·lica
Organometallic chemistry Enzims Enzymes Catalitzadors Catalysts |
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| SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps | |
| info:eu-repo/semantics/article | |
| Recercat |
