DUGi

SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps

http://dugi.udg.edu/item/http:@@@@hdl.handle.net@@2072@@272727

Developing more efficient catalysts remains oneof the primary targets of organometallic chemists. Toaccelerate reaching this goal, effective molecular descriptorsand visualization tools can represent a remarkable aid. Here,we present a Web application for analyzing the catalytic pocketof metal complexes using topographic steric maps as a generaland unbiased descriptor that is suitable for every class ofcatalysts. To show the broad applicability of our approach, wefirst compared the steric map of a series of transition metalcomplexes presenting popular mono-, di-, and tetracoordinated ligands and three classic zirconocenes. This comparative analysishighlighted 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 toolsto rationalize the inversion of enantioselectivity in enzymatic catalysis, achieved by point mutation of three amino acids ofmononuclear 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)

American Chemical Society (ACS)