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2024

Engineering non-haem iron enzymes for enantioselective C(sp3)–F bond formation via radical fluorine transfer

Authors: Qun Zhao, Zhenhong Chen, Jordi Soler, Xiahe Chen, Jinyan Rui, Nathan Tianlin Ji, Qinglan E. Yu, Yunfang Yang, Marc Garcia-Borràs, Xiongyi Huang

Nature Synthesis, 2024, 3, 8, 958-966

DOI: 10.1038/s44160-024-00507-7

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

Controlling Monoterpene Isomerization by Guiding Challenging Carbocation Rearrangement Reactions in Engineered Squalene‐Hopene Cyclases

Authors: Julian Ludwig, Christian Curado‐Carballada, Stephan C. Hammer, Andreas Schneider, Svenja Diether, Nico Kress, Sergi Ruiz‐Barragán, Sílvia Osuna, Bernhard Hauer

Angewandte Chemie International Edition, 2024, 63, 12

DOI: 10.1002/anie.202318913

Keywords: Biocatalysis, Enzyme design

Fatty acid synthase (FASN) signalome: A molecular guide for precision oncology

Authors: Javier A. Menendez, Elisabet Cuyàs, Jose Antonio Encinar, Travis Vander Steen, Sara Verdura, Àngela Llop‐Hernández, Júlia López, Eila Serrano‐Hervás, Sílvia Osuna, Begoña Martin‐Castillo, Ruth Lupu

Molecular Oncology, 2024, 18, 3, 479-516

DOI: 10.1002/1878-0261.13582

Keywords: Biocatalysis, Enzyme design

Merging photoredox with metalloenzymatic catalysis for enantioselective decarboxylative C(sp3)‒N3 and C(sp3)‒SCN bond formation

Authors: Jinyan Rui, Xinpeng Mu, Jordi Soler, Jared C. Paris, Yisong Guo, Marc Garcia-Borràs, Xiongyi Huang

Nature Catalysis, 2024, 7, 12, 1394-1403

DOI: 10.1038/s41929-024-01257-7

Keywords: Biocatalysis, Computational chemistry, Enzyme design

Biocatalytic asymmetric aldol addition into unactivated ketones

Authors: Samantha K. Bruffy, Anthony Meza, Jordi Soler, Tyler J. Doyon, Seth H. Young, Jooyeon Lim, Kathryn G. Huseth, Patrick H. Willoughby, Marc Garcia-Borràs, Andrew R. Buller

Nature Chemistry, 2024, 16, 12, 2076-2083

DOI: 10.1038/s41557-024-01647-1

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

Altering Active-Site Loop Dynamics Enhances Standalone Activity of the Tryptophan Synthase Alpha Subunit

Authors: Cristina Duran, Thomas Kinateder, Caroline Hiefinger, Reinhard Sterner, Sílvia Osuna

ACS Catalysis, 2024, 14, 22, 16986-16995

DOI: 10.1021/acscatal.4c04587

Keywords: Biocatalysis, Enzyme design

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

The shortest path method (SPM) webserver for computational enzyme design

Authors: Guillem Casadevall, Jordi Casadevall, Cristina Duran, Sílvia Osuna

Protein Engineering, Design and Selection, 2024, 37

DOI: 10.1093/protein/gzae005

Keywords: 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

Harnessing conformational dynamics in enzyme catalysis to achieve nature-like catalytic efficiencies: the shortest path map tool for computational enzyme redesign

Authors: Cristina Duran, Guillem Casadevall, Sílvia Osuna

Faraday Discussions, 2024, 252, 306-322

DOI: 10.1039/d3fd00156c

Keywords: 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

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

Protoglobin‐Catalyzed Formation of cis‐Trifluoromethyl‐Substituted Cyclopropanes by Carbene Transfer

Authors: Lucas Schaus, Anuvab Das, Anders M. Knight, Gonzalo Jimenez‐Osés, K. N. Houk, Marc Garcia‐Borràs, Frances H. Arnold, Xiongyi Huang

Angewandte Chemie International Edition, 2023, 62, 4

DOI: 10.1002/anie.202208936

Keywords: Catalysis, Computational chemistry, Enzyme design, Metalloproteins

Mechanistic and structural characterization of an iridium-containing cytochrome reveals kinetically relevant cofactor dynamics

Authors: Brandon J. Bloomer, Sean N. Natoli, Marc Garcia-Borràs, Jose H. Pereira, Derek B. Hu, Paul D. Adams, K. N. Houk, Douglas S. Clark, John F. Hartwig

Nature Catalysis, 2023, 6, 1, 39-51

DOI: 10.1038/s41929-022-00899-9

Keywords: Catalysis, Enzyme design

2022

Enzymatic Control over Reactive Intermediates Enables Direct Oxidation of Alkenes to Carbonyls by a P450 Iron-Oxo Species

Authors: Jordi Soler, Sebastian Gergel, Cindy Klaus, Stephan C. Hammer, Marc Garcia-Borràs

Journal of the American Chemical Society, 2022, 144, 35, 15954-15968

DOI: 10.1021/jacs.2c02567

Keywords: Catalysis, Computational chemistry, Confined space, Enzyme design, Metalloproteins

Changes in Protonation States of In-Pathway Residues can Alter Ligand Binding Pathways Obtained From Spontaneous Binding Molecular Dynamics Simulations

Authors: Helena Girame, Marc Garcia-Borràs, Ferran Feixas

Frontiers in Molecular Biosciences, 2022, 9

DOI: 10.3389/fmolb.2022.922361

Keywords: Computational chemistry, Confined space, Enzyme design, Reaction mechanisms

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