2026-04-17T10:49:03Zhttps://recercat.cat/oai/request

oai:recercat.cat:10256/135352024-06-18T13:52:33Zcom_2072_452955com_2072_2054col_2072_453073

2024-06-18T13:52:33Z urn:hdl:10256/13535 SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps Falivene, Laura Credendino, Raffaele Poater Teixidor, Albert Petta, Andrea Serra, Luigi Oliva, Romina Scarano, Vittorio Cavallo, Luigi Química organometàl·lica Organometallic chemistry Enzims Enzymes Catalitzadors Catalysts 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) 2024-06-18T13:52:33Z 2024-06-18T13:52:33Z 2016 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://hdl.handle.net/10256/13535 info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.organomet.6b00371 info:eu-repo/semantics/altIdentifier/issn/0276-7333 info:eu-repo/semantics/altIdentifier/eissn/1520-6041 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/ info:eu-repo/grantAgreement/EC/FP7/293900/EU/Ab initio Statics and Molecular Dynamics Simulation of Olefin Metathesis Catalysts for pharmacological purposes/COMPUTEDRUG Tots els drets reservats info:eu-repo/semantics/openAccess American Chemical Society (ACS) © Organometallics, 2016, vol. 35, núm. 13, p. 2286−2293 Articles publicats (D-Q)