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Results: 37

Judith Münch, Jordi Soler, Nicole Hünecke, Dominik Homann, Marc Garcia-Borràs, Martin J. Weissenborn
Computational-Aided Engineering of a Selective Unspecific Peroxygenase toward Enantiodivergent β-Ionone Hydroxylation
ACS Catal., 2023, 13, 8963-8972
DOI: 10.1021/acscatal.3c00702
Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp

Andreas Schneider, Christian Curado, Thomas B. Lystbaek, Sílvia Osuna, Bernhard Hauer
Harnessing the Structure and Dynamics of the Squalene‐Hopene Cyclase for (−)‐Ambroxide Production**
Angew Chem Int Ed, 2023, 62, e202301607
DOI: 10.1002/anie.202301607
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Carla Calvó-Tusell, Zhen Liu, Kai Chen, Frances H. Arnold, Marc Garcia-Borràs
Reversing the Enantioselectivity of Enzymatic Carbene N–H Insertion Through Mechanism‐Guided Protein Engineering
Angew Chem Int Ed, 2023, 62, e202303879
DOI: 10.1002/anie.202303879
Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp

Guillem Casadevall, Cristina Duran, Sílvia Osuna
AlphaFold2 and Deep Learning for Elucidating Enzyme Conformational Flexibility and Its Application for Design
JACS Au, 2023, 3, 1554-1562
DOI: 10.1021/jacsau.3c00188
Keywords: Biocatalysis, Biomolecules and biomaterials, Enzyme design, Method development

Sebastian Gergel, Jordi Soler, Alina Klein, KaiH. Schülke, Bernhard Hauer, Marc Garcia-Borràs, StephanC. Hammer
Engineered cytochrome P450 for direct arylalkene-to-ketone oxidation via highly reactive carbocation intermediates
Nat Catal, 2023, 6, 606-617
DOI: 10.1038/s41929-023-00979-4
Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp, Sustainable Catalysis

Marc Garcia-Borràs
Photobiocatalysts tame nitrogen-centred radicals
Nat Catal, 2023, 6, 654-656
DOI: 10.1038/s41929-023-01004-4
Keywords: Biocatalysis, Enzyme design

Mohamed Shehata, Aişe Ünlü, Javier Iglesias-Fernández, Sílvia Osuna, OUgur Sezerman, Emel Timucin
Brave new surfactant world revisited by thermoalkalophilic lipases: computational insights into the role of SDS as a substrate analog
Phys. Chem. Chem. Phys., 2023, 25, 2234-2247
DOI: 10.1039/d2cp05093e
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Carla Calvó-Tusell, Miguel A. Maria-Solano, Sílvia Osuna, Ferran Feixas
Time Evolution of the Millisecond Allosteric Activation of Imidazole Glycerol Phosphate Synthase
J. Am. Chem. Soc., 2022, 144, 7146-7159
DOI: 10.1021/jacs.1c12629
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Guillem Casadevall, Cristina Duran, Miquel Estévez-Gay, Sílvia Osuna
Estimating conformational heterogeneity of tryptophan synthase with a template‐basedAlphafold2 approach
Protein Science, 2022, 31, e4426
DOI: 10.1002/pro.4426
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Miguel A. Maria-Solano, Thomas Kinateder, Javier Iglesias-Fernández, Reinhard Sterner, Sílvia Osuna
In Silico Identification and Experimental Validation of Distal Activity-Enhancing Mutations in Tryptophan Synthase
ACS Catal., 2021, 11, 13733-13743
DOI: 10.1021/acscatal.1c03950
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions