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2024

A Dynamic Loop in Halohydrin Dehalogenase HheG Regulates Activity and Enantioselectivity in Epoxide Ring Opening

Authors: Marcel Staar, Lina Ahlborn, Miquel Estévez-Gay, Katharina Pallasch, Sílvia Osuna, Anett Schallmey

ACS Catalysis, 2024, 14, 21, 15976-15987

DOI: 10.1021/acscatal.4c04815

Keywords: Biocatalysis, Enzyme design

Enantio- and Diastereodivergent Cyclopropanation of Allenes by Directed Evolution of an Iridium-Containing Cytochrome

Authors: Brandon J. Bloomer, Isaac A. Joyner, Marc Garcia-Borràs, Derek B. Hu, Martí Garçon, Andrew Quest, Consuelo Ugarte Montero, Isaac F. Yu, Douglas S. Clark, John F. Hartwig

Journal of the American Chemical Society, 2024, 146, 3, 1819-1824

DOI: 10.1021/jacs.3c13011

Keywords: Biocatalysis, Computational chemistry, Cycloaddition, Enzyme design

2023

Reversing the Enantioselectivity of Enzymatic Carbene N−H Insertion Through Mechanism‐Guided Protein Engineering**

Authors: Carla Calvó‐Tusell, Zhen Liu, Kai Chen, Frances H. Arnold, Marc Garcia‐Borràs

Angewandte Chemie International Edition, 2023, 62, 35

DOI: 10.1002/anie.202303879

Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp

Photobiocatalysts tame nitrogen-centred radicals

Authors: Marc Garcia-Borràs

Nature Catalysis, 2023, 6, 8, 654-656

DOI: 10.1038/s41929-023-01004-4

Keywords: Biocatalysis, Enzyme design

Computational-Aided Engineering of a Selective Unspecific Peroxygenase toward Enantiodivergent β-Ionone Hydroxylation

Authors: Judith Münch, Jordi Soler, Nicole Hünecke, Dominik Homann, Marc Garcia-Borràs, Martin J. Weissenborn

ACS Catalysis, 2023, 13, 13, 8963-8972

DOI: 10.1021/acscatal.3c00702

Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp

Engineered cytochrome P450 for direct arylalkene-to-ketone oxidation via highly reactive carbocation intermediates

Authors: Sebastian Gergel, Jordi Soler, Alina Klein, Kai H. Schülke, Bernhard Hauer, Marc Garcia-Borràs, Stephan C. Hammer

Nature Catalysis, 2023, 6, 7, 606-617

DOI: 10.1038/s41929-023-00979-4

Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp, Sustainable catalysis

AlphaFold2 and Deep Learning for Elucidating Enzyme Conformational Flexibility and Its Application for Design

Authors: Guillem Casadevall, Cristina Duran, Sílvia Osuna

JACS Au, 2023, 3, 6, 1554-1562

DOI: 10.1021/jacsau.3c00188

Keywords: Biocatalysis, Biomolecules and biomaterials, Enzyme design, Method development

Harnessing the Structure and Dynamics of the Squalene‐Hopene Cyclase for (−)‐Ambroxide Production**

Authors: Andreas Schneider, Christian Curado, Thomas B. Lystbaek, Sílvia Osuna, Bernhard Hauer

Angewandte Chemie International Edition, 2023, 62, 22

DOI: 10.1002/anie.202301607

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

Retracing the Rapid Evolution of an Herbicide-Degrading Enzyme by Protein Engineering

Authors: Markus R. Busch, Lukas Drexler, Dhani Ram Mahato, Caroline Hiefinger, Sílvia Osuna, Reinhard Sterner

ACS Catalysis, 2023, 13, 23, 15558-15571

DOI: 10.1021/acscatal.3c04010

Keywords: Biocatalysis, Enzyme design

Brave new surfactant world revisited by thermoalkalophilic lipases: computational insights into the role of SDS as a substrate analog

Authors: Mohamed Shehata, Aişe Ünlü, Javier Iglesias-Fernández, Sílvia Osuna, O Ugur Sezerman, Emel Timucin

Physical Chemistry Chemical Physics, 2023, 25, 3, 2234-2247

DOI: 10.1039/d2cp05093e

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

2022

Time Evolution of the Millisecond Allosteric Activation of Imidazole Glycerol Phosphate Synthase

Authors: Carla Calvó-Tusell, Miguel A. Maria-Solano, Sílvia Osuna, Ferran Feixas

Journal of the American Chemical Society, 2022, 144, 16, 7146-7159

DOI: 10.1021/jacs.1c12629

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

Estimating conformational heterogeneity of tryptophan synthase with a template‐based Alphafold2 approach

Authors: Guillem Casadevall, Cristina Duran, Miquel Estévez‐Gay, Sílvia Osuna

Protein Science, 2022, 31, 10

DOI: 10.1002/pro.4426

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

2021

Insights into the molecular determinants of thermal stability in halohydrin dehalogenase HheD2

Authors: 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

The FEBS Journal, 2021, 288, 15, 4683-4701

DOI: 10.1111/febs.15777

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

Biocatalysis

Authors: 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

Nature Reviews Methods Primers, 2021, 1, 1

DOI: 10.1038/s43586-021-00044-z

Keywords: Biocatalysis, Catalysis, Enzyme design

The challenge of predicting distal active site mutations in computational enzyme design

Authors: Sílvia Osuna

WIREs Computational Molecular Science, 2021, 11, 3

DOI: 10.1002/wcms.1502

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

Pervasive cooperative mutational effects on multiple catalytic enzyme traits emerge via long-range conformational dynamics

Authors: 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

Nature Communications, 2021, 12, 1

DOI: 10.1038/s41467-021-21833-w

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

In Silico Identification and Experimental Validation of Distal Activity-Enhancing Mutations in Tryptophan Synthase

Authors: Miguel A. Maria-Solano, Thomas Kinateder, Javier Iglesias-Fernández, Reinhard Sterner, Sílvia Osuna

ACS Catalysis, 2021, 11, 21, 13733-13743

DOI: 10.1021/acscatal.1c03950

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

2020

Regio‐ and Stereoselective Steroid Hydroxylation at C7 by Cytochrome P450 Monooxygenase Mutants

Authors: 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

Angewandte Chemie International Edition, 2020, 59, 30, 12499-12505

DOI: 10.1002/anie.202003139

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

In Vivo Selection for Formate Dehydrogenases with High Efficiency and Specificity toward NADP+

Authors: 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

ACS Catalysis, 2020, 10, 14, 7512-7525

DOI: 10.1021/acscatal.0c01487

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

Conformational Landscapes of Halohydrin Dehalogenases and Their Accessible Active Site Tunnels

Authors: Miquel Estévez-Gay, Javier Iglesias-Fernández, Sílvia Osuna

Catalysts, 2020, 10, 12, 1403

DOI: 10.3390/catal10121403

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

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