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Results: 1856

Michele Tomasini, Josep Duran, Sílvia Simon, LuisMiguel Azofra, Albert Poater
Towards mild conditions by predictive catalysis via sterics in the Ru-catalyzed hydrogenation of thioesters
Mol. Catal., 2021, 510, 111692
DOI: 10.1016/j.mcat.2021.111692
OpenAccess: Link
Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis

Norfadzlia Mohd Yusof, AzahKamilah Muda, SatryaFajri Pratama, Ramon Carbo-Dorca
Amphetamine-type stimulants (ATS) drug classification using shallow one-dimensional convolutional neural network
Mol. Divers., 2021, 26, 1609-1619
DOI: 10.1007/s11030-021-10289-1
OpenAccess: –
Keywords: Predictive Chemistry

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
OpenAccess: Link
Keywords: Computational chemistry

Giuseppe Zagotto, Marco Bortoli
Drug Design: Where We Are and Future Prospects
Molecules, 2021, 26, 7061-
DOI: 10.3390/molecules26227061
OpenAccess: Link
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
OpenAccess: Link
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
Biocatalysis
Nat Rev Methods Primers, 2021, 1, 46
DOI: 10.1038/s43586-021-00044-z
OpenAccess: Link
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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: –
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