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Results: 97

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

Anibal Cuetos, Javier Iglesias-Fernández, Hamid-Reza Danesh-Azari, Erna Zukic, Adam Dowle, Sílvia Osuna, Gideon Grogan
Mutational Analysis of Linalool Dehydratase Isomerase Suggests That Alcohol and Alkene Transformations Are Catalyzed Using Noncovalent Mechanisms
ACS Catal., 2020, 10, 11136-11146
DOI: 10.1021/acscatal.0c02958
OpenAccess: –
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

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
OpenAccess: –
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

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
OpenAccess: Link
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Lei Wang, Marzia Marciello, Miquel Estévez-Gay, Paul E. D. S. Rodriguez, Yurena Luengo Morato, Javier Iglesias-Fernández, Xin Huang, Sílvia Osuna, Marco Filice, Samuel Sanchez
Enzyme Conformation Influences the Performance of Lipase‐powered Nanomotors
Angew. Chem. Int. Ed., 2020, 59, 21080-21087
DOI: 10.1002/anie.202008339
OpenAccess: –
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Miquel Estévez-Gay, Javier Iglesias-Fernández, Sílvia Osuna
Conformational Landscapes of Halohydrin Dehalogenases and Their Accessible Active Site Tunnels
Catalysts, 2020, 10, 1403-
DOI: 10.3390/catal10121403
OpenAccess: –
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Abril Castro, Adrian Romero-Rivera, Sílvia Osuna, K. N. Houk, Marcel Swart
Computatuonal NMR spectra of o-benzyne and stable guests and their hemicarceplexes
Chem. Eur. J., 2020, 26, 2626-2634
DOI: 10.1002/chem.201904756
OpenAccess: –
Keywords: Computational chemistry, Confined space, Nanocages, Spectroscopy, Supramolecular chemistry

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
OpenAccess: –
Keywords: Computational chemistry, Density Functional Theory, Endohedral fullerenes

Sandra Codony, Eugènia Pujol, Javier Pizarro-Delgado, Ferran Feixas, Elena Valverde, MaríaIsabel Loza, José M. Brea, Elena Sáez, Julen Oyarzabal, Antonio Pineda-Lucena, Belén Pérez, Concepcion Perez, MaríaIsabel Rodríguez-Franco, Rosana Leiva, Sílvia Osuna, Christophe Morisseau, Bruce D. Hammock, Manuel Vázquez-Carrera, Santiago Vazquez
2-Oxaadamant-1-yl ureas as soluble epoxide hydrolase inhibitors:in vivo evaluation in a murine model of acute pancreatitis
J. Med. Chem., 2020, 63, 9237–9257
DOI: 10.1021/acs.jmedchem.0c00310
OpenAccess: –
Keywords: Computational chemistry, Molecular Dynamics simulations, Non-covalent interactions