Results: 28
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-wOpenAccess: LinkKeywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions
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.0c02958OpenAccess: –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.0c01487OpenAccess: –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.202003139OpenAccess: LinkKeywords: 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.202008339OpenAccess: –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/catal10121403OpenAccess: –Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions
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.0c00310OpenAccess: –Keywords: Computational chemistry, Molecular Dynamics simulations, Non-covalent interactions
Sílvia Osuna
The challenge of predicting distal active site mutations in computational enzyme design
WIREs Comput Mol Sci, 2020, 11, e1502
DOI: 10.1002/wcms.1502OpenAccess: –Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions
Arnau Call, Carla Casadevall, Adrian Romero-Rivera, Vlad Martin-Diaconescu, Dayn J. Sommer, Sílvia Osuna, Giovanna Ghirlanda, Julio Lloret-Fillol
Improved Electro- and Photocatalytic Water Reduction by Confined Cobalt Catalysts in Streptavidin
ACS Catal., 2019, 9, 5837
DOI: 10.1021/acscatal.8b04981OpenAccess: –Keywords: Catalysis, Computational chemistry, Enzyme design, Molecular Dynamics simulations, Non-covalent interactions
Christian Curado-Carballada, Ferran Feixas, Sílvia Osuna
Molecular Dynamics Simulations onAspergillus niger Monoamine Oxidase: Conformational Dynamics and Inter‐monomer Communication Essential for Its Efficient Catalysis
Adv. Synth. Catal., 2019, 361, 2718-2726
DOI: 10.1002/adsc.201900158OpenAccess: –Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions