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Results: 42

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, ASAP-
DOI: 10.1038/s41467-021-21833-w
Keywords: Catalysis, Computational chemistry, Enzyme design

Liliana Calzadiaz-Ramirez, Carla Calvó-Tusell, Gabriele M. M. Stoffel, Steffen N. Lindner, Sílvia Osuna, Tobias J. Erb, Marc Garcia-Borràs, Arren Bar-Even, Carlos G. Acevedo-Rocha
In Vivo Selection for Formate Dehydrogenases with High Efficiency and Specificity toward NADP+
ACS Catal., 2020, 10, 7512-7525
DOI: 10.1021/acscatal.0c01487
Keywords: Catalysis, Computational chemistry, Enzyme design

Aitao Li, Carlos G. Acevedo-Rocha, Lorenzo D’Amore, Jinfeng Chen, Yaqin Peng, Marc Garcia-Borràs, Chenghua Gao, Jinmei Zhu, Harry Rickerby, Sílvia Osuna, Jiahai Zhou, Manfred T. Reetz
Regio‐ and Stereoselective Steroid Hydroxylation at C7 by Cytochrome P450 Monooxygenase Mutants
Angew. Chem. Int. Ed. , 2020, 59, 12499-12505
DOI: 10.1002/anie.202003139
Keywords: Catalysis, Computational chemistry, Enzyme design

Susanne Bähr, Sabine Brinkmann-Chen, Marc Garcia-Borràs, JohnM. Roberts, DimitrisE. Katsoulis, K.N. Houk, FrancesH. Arnold
Selective Enzymatic Oxidation of Silanes to Silanols
Angew. Chem. Int. Ed., 2020, 59, 15507-15511
DOI: 10.1002/anie.202002861
Keywords: Enzyme design

Carles Fuertes-Espinosa, Cristina García-Simón, Míriam Pujals, Marc Garcia-Borràs, Laura Gómez, Teodor Parella, Judit Juanhuix, Inhar Imaz, Daniel Maspoch, Miquel Costas, Xavi Ribas
Supramolecular Fullerene Sponges as Catalytic Masks for Regioselective Functionalization of C60
Chem, 2020, 6, 169-186
DOI: 10.1016/j.chempr.2019.10.010
Keywords: Confined space, Fullerenes, Nanocages, Spectroscopy, Supramolecular chemistry

Guangyue Li, Youcai Qin, NicolasT. Fontaine, Matthieu Ng Fuk Chong, MiguelA. Maria-Solano, Ferran Feixas, XavierF. Cadet, Rudy Pandjaitan, Marc Garcia-Borràs, Frederic Cadet, ManfredT. Reetz
Machine Learning Enables Selection of Epistatic Enzyme Mutants for Stability Against Unfolding and Detrimental Aggregation
ChemBioChem, 2020, [], ASAP-
DOI: 10.1002/cbic.202000612
Keywords: Computational chemistry, Enzyme design, Sustainable Catalysis

Olesya Semivrazhskaya, Safwan Aroua, Maxim Yulikov, Adrian Romero-Rivera, Steven Stevenson, Marc Garcia-Borràs, Sílvia Osuna, Yoko Yamakoshi
Regioselective Synthesis and Characterization of Tris- and Tetra-Prato Adducts of M3 N@C80 (M = Y, Gd)
J. Am. Chem. Soc., 2020, 142, 12954-12965
DOI: 10.1021/jacs.9b13768
Keywords: Computational chemistry, Density Functional Theory, Endohedral fullerenes

Cristina García-Simón, Alba Monferrer, Marc Garcia-Borràs, Inhar Imaz, Daniel Maspoch, Miquel Costas, Xavi Ribas
Size-selective encapsulation of C60 and C60 -derivatives within an adaptable naphthalene-based tetragonal prismatic supramolecular nanocapsule
Chem. Commun., 2019, 55, 798-801
DOI: 10.1039/C8CC07886F
Keywords: Confined space, Fullerenes, Nanocages, Supramolecular chemistry

Olesya Semivrazhskaya, Adrian Romero-Rivera, Safwan Aroua, Sergey I. Troyanov, Marc Garcia-Borràs, Steven Stevenson, Sílvia Osuna, Yoko Yamakoshi
Structures of Gd3 N@C80 Prato Bis-Adducts: Crystal Structure, Thermal Isomerization, and Computational Study
J. Am. Chem. Soc., 2019, 141, 10988-10993
DOI: 10.1021/jacs.9b05603
Keywords: Cycloaddition, Density Functional Theory, Fullerenes

Korinne Liosi, Adrian Romero-Rivera, Olesya Semivrazhskaya, Caravaggio D. Caniglia, Marc Garcia-Borràs, Nils Trapp, Sílvia Osuna, Yoko Yamakoshi
Site-Selectivity of Prato Additions to C70 : Experimental and Theoretical Studies of a New Thermodynamic Product at thedd -[5,6]-Junction
Org. Lett., 2019, 21, 5162-5166
DOI: 10.1021/acs.orglett.9b01756
Keywords: Cycloaddition, Density Functional Theory, Fullerenes

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