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2026

Terminal alkyne formation by a pyridoxal phosphate-dependent enzyme

Authors: Jason B. Hedges, Jorge A. Marchand, Carla Calvó-Tusell, Zi-Wang Wei, Douglas C. Millar, Marc Garcia-Borràs, Michelle C. Y. Chang, Katherine S. Ryan

Nature Chemical Biology, 2026, 22, 1, 77-86

DOI: 10.1038/s41589-025-01954-9

Keywords: Biocatalysis, Computational chemistry, Molecular Dynamics interactions

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

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

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

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

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

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

Structure and mechanism of haem-dependent nitrogen–nitrogen bond formation in piperazate synthase

Authors: Melanie A. Higgins, Xinjie Shi, Jordi Soler, Jill B. Harland, Taylor Parkkila, Nicolai Lehnert, Marc Garcia-Borràs, Yi-Ling Du, Katherine S. Ryan

Nature Catalysis, 2025, 8, 3, 207-217

DOI: 10.1038/s41929-024-01280-8

Keywords: Biocatalysis, Computational chemistry, Molecular Dynamics interactions

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

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

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

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