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Results: 25

Julia Wessel, Giovanna Petrillo, Miquel Estevez-Gay, Sandra Bosch, Margarita Seeger, Willem P. Dijkman, Javier Iglesias-Fernández, Aurelio Hidalgo, Isabel Uson, Sílvia Osuna, Anett Schallmey
Insights into the molecular determinants of thermal stability in halohydrin dehalogenase HheD2
FEBS J, 2021, [], ASAP-
DOI: 10.1111/febs.15777
Keywords: Catalysis, Computational chemistry, Enzyme design

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

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
Keywords: 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

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
Keywords: Catalysis, Computational chemistry, Enzyme design

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

Mantas Liutkus, Alicia López-Andarias, SaraH. Mejías, Javier López-Andarias, David Gil-Carton, Ferran Feixas, Sílvia Osuna, Wakana Matsuda, Tsuneaki Sakurai, Shu Seki, Carmen Atienza, Nazario Martín, Aitziber L. Cortajarena
Protein-directed crystalline 2D fullerene assemblies
Nanoscale, 2020, 12, 3614-3622
DOI: 10.1039/C9NR07083D
Keywords: Computational chemistry, Enzyme design, Fullerenes, Supramolecular chemistry

Sílvia Osuna
The challenge of predicting distal active site mutations in computational enzyme design
WIREs Comput Mol Sci, 2020, [], e1502
DOI: 10.1002/wcms.1502
Keywords: Computational chemistry, Enzyme design