2026-04-17T12:08:24Zhttps://recercat.cat/oai/requestoai:recercat.cat:10256/135352024-06-18T13:52:33Zcom_2072_452955com_2072_2054col_2072_453073
RECERCAT
author
Falivene, Laura
author
Credendino, Raffaele
author
Poater Teixidor, Albert
author
Petta, Andrea
author
Serra, Luigi
author
Oliva, Romina
author
Scarano, Vittorio
author
Cavallo, Luigi
2024-06-18T13:52:33Z
2024-06-18T13:52:33Z
2016
http://hdl.handle.net/10256/13535
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 synthaseA.P. thanks the Spanish MINECO for project CTQ2014-59832-JIN and European Commission for a Career Integration Grant (CIG09-GA-2011-293900)
Tots els drets reservats info:eu-repo/semantics/openAccess
Química organometàl·lica
Organometallic chemistry
Enzims
Enzymes
Catalitzadors
Catalysts
SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion