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Results: 92

Giovanni Ribaudo, Marco Bortoli, Erika Oselladore, Alberto Ongaro, Alessandra Gianoncelli, Giuseppe Zagotto, Laura Orian
Selenoxide Elimination Triggers Enamine Hydrolysis to Primary and Secondary Amines: A Combined Experimental and Theoretical Investigation
Molecules, 2021, 26, 2770-
DOI: 10.3390/molecules26092770
Keywords: Computational chemistry

Giuseppe Zagotto, Marco Bortoli
Drug Design: Where We Are and Future Prospects
Molecules, 2021, 26, 7061-
DOI: 10.3390/molecules26227061
Keywords: Computational chemistry, Predictive Chemistry

Carlos G. Acevedo-Rocha, Aitao Li, Lorenzo D’Amore, Sabrina Hoebenreich, Joaquin Sanchis, Paul Lubrano, Matteo P. Ferla, Marc Garcia-Borràs, Sílvia Osuna, Manfred T. Reetz
Pervasive cooperative mutational effects on multiple catalytic enzyme traits emerge via long-range conformational dynamics
Nat Commun, 2021, 12, 1621
DOI: 10.1038/s41467-021-21833-w
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Elizabeth L. Bell, William Finnigan, Scott P. France, Anthony P. Green, Martin A. Hayes, Lorna J. Hepworth, Sarah L. Lovelock, Haruka Niikura, Sílvia Osuna, Elvira Romero, Katherine S. Ryan, Nicholas J. Turner, Sabine L. Flitsch
Nat Rev Methods Primers, 2021, 1, 46
DOI: 10.1038/s43586-021-00044-z
Keywords: Catalysis, Enzyme design, Biocatalysis

Zhen Liu, Carla Calvó-Tusell, AndrewZ. Zhou, Kai Chen, Marc Garcia-Borràs, Frances H. Arnold
Dual-function enzyme catalysis for enantioselective carbon–nitrogen bond formation
Nat. Chem., 2021, 13, 1166-1172
DOI: 10.1038/s41557-021-00794-z
Keywords: Catalysis, Computational chemistry, Enzyme design, Metalloproteins

Ernest Ubasart, Oleg Borodin, Carles Fuertes-Espinosa, Youzhi Xu, Cristina García-Simón, Laura Gómez, Judith Juanhuix, Felipe Gándara, Inhar Imaz, Daniel Maspoch, Max von Delius, Xavi Ribas
A three-shell supramolecular complex enables the symmetry-mismatched chemo- and regioselective bis-functionalization of C60
Nat. Chem., 2021, 13, 420-427
DOI: 10.1038/s41557-021-00658-6
Keywords: Confined space, Cycloaddition, Fullerenes, Nanocages, Supramolecular chemistry

Ernest Ubasart, Cristina García-Simón, Míriam Pujals, Karam Asad, Nikos Chronakis, Teodor Parella, Xavi Ribas
Straightforward supramolecular purification of C84 from a fullerene extract
Org. Chem. Front., 2021, 8, 4101-4105
DOI: 10.1039/D1QO00597A
Keywords: Fullerenes, Nanocages, Supramolecular chemistry

Wuttichai Natongchai, JesúsAntonio Luque-Urrutia, Chalida Phungpanya, Miquel Solà, Valerio D’Elia, Albert Poater, Hendrik Zipse
Cycloaddition of CO2 to epoxides by highly nucleophilic 4-aminopyridines: establishing a relationship between carbon basicity and catalytic performance by experimental and DFT investigations
Org. Chem. Front. , 2021, 8, 613-627
DOI: 10.1039/D0QO01327G

Carla Magallón, Oriol Planas, Steven Roldán-Gómez, Josep M. Luis, Anna Company, Xavi Ribas
Well-Defined Aryl-FeII Complexes in Cross-Coupling and C-H Activation Processes
Organometallics, 2021, 40, 1195-1200
DOI: 10.1021/acs.organomet.1c00100
Keywords: Organometallics, Reaction mechanisms, Sustainable Catalysis

Croix J. Laconsay, Anna Pla-Quintana, Dean J. Tantillo
Effects of Axial Solvent Coordination to Dirhodium Complexes on the Reactivity and Selectivity in C–H Insertion Reactions: A Computational Study
Organometallics, 2021, 40, 4120-4132
DOI: 10.1021/acs.organomet.1c00574
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms


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