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2025

Biocatalytic Olefin Difunctionalization for Synthesis of Chiral 2‐Azidoamines Using Nonheme Iron Enzymes

Authors: Anthony J. Huls, Jordi Soler, Yuxuan Su, Yunfang Yang, Marc Garcia‐Borràs, Xiongyi Huang

Angewandte Chemie International Edition, 2025, 64, 39

DOI: 10.1002/anie.202423403

Keywords: Biocatalysis, Computational chemistry, Enzyme design

Expanding the Repertoire of Photoswitchable Unnatural Amino Acids for Enzyme Engineering

Authors: Caroline Hiefinger, Michela Marcon, Verena Pape, Guillem Casadevall, Ranit Lahmy, Christoph Haag, Julian Nazet, Michael Bartl, Astrid Bruckmann, Sílvia Osuna, Burkhard König, Andrea Hupfeld

Angewandte Chemie International Edition, 2025, 64, 38

DOI: 10.1002/anie.202508562

Keywords: Enzyme design

Distal Mutations in a Designed Retro-Aldolase Alter Loop Dynamics to Shift and Accelerate the Rate-Limiting Step

Authors: Serena E. Hunt, Cindy Klaus, Aqza E. John, Niayesh Zarifi, Alec Martinez, Ferran Feixas, Marc Garcia-Borràs, Michael C. Thompson, Roberto A. Chica

Journal of the American Chemical Society, 2025, 147, 34, 30723-30736

DOI: 10.1021/jacs.5c05134

Keywords: Biocatalysis, Biomolecules and biomaterials, Enzyme design, Molecular Dynamics interactions

Computational Exploration of Xe Dimers Inside Fullerene Cages

Authors: Athul Santha Bhaskaran, Sílvia Osuna, Marcel Swart

The Journal of Physical Chemistry A, 2025, 129, 33, 7609-7616

DOI: 10.1021/acs.jpca.5c02438

Keywords: Enzyme design

Computationally Designed Peroxygenases That Exhibit Diverse and Selective Terpene Oxyfunctionalization

Authors: Judith Münch, Jordi Soler, Ofir Gildor-Cristal, Sarel J. Fleishman, Marc Garcia-Borràs, Martin J. Weissenborn

ACS Catalysis, 2025, 15, 15, 12741-12755

DOI: 10.1021/acscatal.5c02412

Keywords: Biocatalysis, Computational chemistry, Enzyme design

Unlocking Lewis acid catalysis in non-haem enzymes for an abiotic ene reaction

Authors: Xinpeng Mu, Xinyuan Ji, Xiahe Chen, Hongli Wu, Jinyan Rui, Xin Hong, Madison M. Worth, Abigail D. Reitz, Lucie T. M. Goldberg, Marc Garcia-Borràs, Sarah L. J. Michel, Yunfang Yang, Xiongyi Huang

Nature Catalysis, 2025, 8, 7, 635-644

DOI: 10.1038/s41929-025-01350-5

Keywords: Biocatalysis, Computational chemistry, Enzyme design

Reversible Substrate-Specific Photocontrol of the Chemotherapeutic Asparaginase(-Glutaminase) from Escherichia coli

Authors: Mona Wieland, Jonnely Luizaga, Cristina Duran, Barbara Germscheid, Johanna Rein, Astrid Bruckmann, Caroline Hiefinger, Sílvia Osuna, Andrea Hupfeld

ACS Catalysis, 2025, 15, 10, 8462-8478

DOI: 10.1021/acscatal.5c01608

Keywords: Enzyme design

Shortest Path Map correlation-based tool for capturing functionally relevant allosteric networks and its application in enzyme design

Authors: Esther Pruna Cortada, Sílvia Osuna

Comptes Rendus. Chimie, 2025, 28, G1, 383-395

DOI: 10.5802/crchim.389

Keywords: Biocatalysis, Enzyme design

Engineering of Conserved Sequence Motif 1 Residues in Halohydrin Dehalogenase HheC Simultaneously Enhances Activity, Stability, and Enantioselectivity

Authors: Sophie Staar, Miquel Estévez-Gay, Felix Kaspar, Sílvia Osuna, Anett Schallmey

ACS Catalysis, 2025, 15, 7, 5257-5272

DOI: 10.1021/acscatal.5c00819

Keywords: Enzyme design

How to Tell an N from an O: Controlling the Chemoselectivity of Methyltransferases

Authors: Emely Jockmann, Helena Girame, Wieland Steinchen, Kalle Kind, Gert Bange, Kai Tittmann, Michael Müller, Ferran Feixas, Marc Garcia-Borràs, Jennifer N. Andexer

ACS Catalysis, 2025, 15, 8, 6410-6425

DOI: 10.1021/acscatal.5c00834

Keywords: Biocatalysis, Biomolecules and biomaterials, Computational chemistry, Enzyme design, Molecular Dynamics interactions

A naturally occurring standalone TrpB enzyme provides insights into allosteric communication within tryptophan synthase

Authors: Thomas Kinateder, Lukas Drexler, Cristina Duran, Sílvia Osuna, Reinhard Sterner

Protein Science, 2025, 34, 4

DOI: 10.1002/pro.70103

Keywords: Enzyme design

Fatty acid synthase (FASN) inhibition cooperates with BH3 mimetic drugs to overcome resistance to mitochondrial apoptosis in pancreatic cancer

Authors: Travis Vander Steen, Ingrid Espinoza, Cristina Duran, Guillem Casadevall, Eila Serrano-Hervás, Elisabet Cuyàs, Sara Verdura, George Kemble, Scott H. Kaufmann, Robert McWilliams, Sílvia Osuna, Daniel D. Billadeau, Javier A. Menendez, Ruth Lupu

Neoplasia, 2025, 62, 101143

DOI: 10.1016/j.neo.2025.101143

Keywords: Enzyme design

Divergent Oxidation Reactions of E‐ and Z‐Allylic Primary Alcohols by an Unspecific Peroxygenase

Authors: Jiacheng Li, Cristina Duran, Balázs Pogrányi, Katy A. S. Cornish, Jared Cartwright, Sílvia Osuna, William P. Unsworth, Gideon Grogan

Angewandte Chemie International Edition, 2025, 64, 12

DOI: 10.1002/anie.202422241

Keywords: Biocatalysis, Enzyme design

Channel matters: Overcoming diffusion bottlenecks via loop engineering of LinD for enhanced isoprene production

Authors: Julian L. Wissner, Max-Philipp Fischer, Wendy Escobedo-Hinojosa, Jan Klenk, Bettina M. Nestl, Jan Seeger, Anibal Cuetos, Gideon Grogan, Javier Iglesias-Fernández, Sílvia Osuna, Gloria Saab-Rincón, Bernhard Hauer

Journal of Biotechnology, 2025, 407, 12-21

DOI: 10.1016/j.jbiotec.2025.07.019

Keywords: Enzyme design

Evolution Enhances Kemp Eliminase Activity by Optimizing Oxyanion Stabilization and Conformational Flexibility

Authors: Hiva Doustmohammadi, Janet Sanchez, Dhani Ram Mahato, Sílvia Osuna

Chemistry – A European Journal, 2025, 31, 6

DOI: 10.1002/chem.202403747

Keywords: Biocatalysis, Enzyme design

2024

Interplay Between Substrate Polarity and Protein Dynamics in Evolved Kemp Eliminases

Authors: Francesca Peccati, Elizabeth L. Noey, K. N. Houk, Silvia Osuna, Gonzalo Jiménez‐Osés

ChemCatChem, 2024, 16, 17

DOI: 10.1002/cctc.202400444

Keywords: Enzyme design

Biocatalytic desymmetrization for synthesis of chiral enones using flavoenzymes

Authors: Qing-Qing Zeng, Qian-Yi Zhou, Carla Calvó-Tusell, Shuang-Yu Dai, Xiang Zhao, Marc Garcia-Borràs, Zhen Liu

Nature Synthesis, 2024, 3, 11, 1340-1348

DOI: 10.1038/s44160-024-00596-4

Keywords: Biocatalysis, Enzyme design, Sustainable catalysis

Molecular Basis for Chemoselectivity Control in Oxidations of Internal Aryl‐Alkenes Catalyzed by Laboratory Evolved P450s

Authors: Jordi Soler, Sebastian Gergel, Stephan C. Hammer, Marc Garcia‐Borràs

ChemBioChem, 2024, 25, 10

DOI: 10.1002/cbic.202400066

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

Efficient Transferase Engineering for SAM Analog Synthesis from Iodoalkanes

Authors: Kai H. Schülke, Jana S. Fröse, Alina Klein, Marc Garcia‐Borràs, Stephan C. Hammer

ChemBioChem, 2024, 25, 10

DOI: 10.1002/cbic.202400079

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

Biocatalytic strategy for the construction of sp3-rich polycyclic compounds from directed evolution and computational modelling

Authors: David A. Vargas, Xinkun Ren, Arkajyoti Sengupta, Ledong Zhu, Satyajit Roy, Marc Garcia-Borràs, K. N. Houk, Rudi Fasan

Nature Chemistry, 2024, 16, 5, 817-826

DOI: 10.1038/s41557-023-01435-3

Keywords: Biocatalysis, Computational chemistry, Cycloaddition, Enzyme design, Reaction mechanisms

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