SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps
Type
ArticleAuthors
Falivene, Laura
Credendino, Raffaele
Poater, Albert

Petta, Andrea
Serra, Luigi
Oliva, Romina

Scarano, Vittorio
Cavallo, Luigi

KAUST Department
Chemical Science ProgramKAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division
Date
2016-06-27Online Publication Date
2016-06-27Print Publication Date
2016-07-11Permanent link to this record
http://hdl.handle.net/10754/615925
Metadata
Show full item recordAbstract
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.Citation
SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps 2016 OrganometallicsSponsors
This 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).Publisher
American Chemical Society (ACS)Journal
OrganometallicsAdditional Links
http://pubs.acs.org/doi/abs/10.1021/acs.organomet.6b00371ae974a485f413a2113503eed53cd6c53
10.1021/acs.organomet.6b00371