The DOI matches its Crossref record; 48 of the 48 references it cites were found in a registry or an index.
SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps
Open accessAbstract
Abstract 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.
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Cited by
Towards the online computer-aided design of catalytic pockets
Falivene, L., Cao, Z., Petta, A., Serra, L., Poater, A., Oliva, R., Scarano, V., & Cavallo, L. (2019) · Nature Chemistry · doi:10.1038/s41557-019-0319-5 · Cited by 1,290
Self-citationComputational Ligand Descriptors for Catalyst Design
Durand, D. J., & Fey, N. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00588 · Cited by 406
Quantifying and understanding the steric properties of N-heterocyclic carbenes
Gómez-Suárez, A., Nelson, D. J., & Nolan, S. P. (2017) · Chemical Communications · doi:10.1039/c7cc00255f · Cited by 391
Nandy, A., Duan, C., Taylor, M. G., Liu, F., Steeves, A. H., & Kulik, H. J. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00347 · Cited by 358
Mechanistic Aspects of the Palladium‐Catalyzed Suzuki‐Miyaura Cross‐Coupling Reaction
D'Alterio, M. C., Casals‐Cruañas, È., Tzouras, N. V., Talarico, G., Nolan, S. P., & Poater, A. (2021) · Chemistry – A European Journal · doi:10.1002/chem.202101880 · Cited by 281
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Metadata
- Authors
- Falivene, L., Credendino, R., Poater, A., Petta, A., Serra, L., Oliva, R., Scarano, V., & Cavallo, L.
- Venue
- Organometallics
- Publisher
- American Chemical Society (ACS)
- Published
- 2016-06-27
- Volume
- 35
- Issue
- 13
- Pages
- 2286-2293
- ISSN
- 0276-7333 (ISSN-L)
- 1520-6041
- OpenAlex
- W2467400748
- Cited by
- 907
- References
- 48
- FWCI
- 34.14
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- Falivene, L., Credendino, R., Poater, A., Petta, A., Serra, L., Oliva, R., Scarano, V., & Cavallo, L. (2016). SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps. Organometallics. https://doi.org/10.1021/acs.organomet.6b00371
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