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Results: 11

Judith Münch, Jordi Soler, Ofir Gildor-Cristal, Sarel J. Fleishman, Marc Garcia-Borràs, Martin J. Weissenborn
Computationally Designed Peroxygenases That Exhibit Diverse and Selective Terpene Oxyfunctionalization
ACS Catal., 2025, [], 12741-12755
DOI: 10.1021/acscatal.5c02412
OpenAccess: Link
Keywords: Biocatalysis, Computational chemistry, Enzyme design

Emely Jockmann, Helena Girame, Wieland Steinchen, Kalle Kind, Gert Bange, Kai Tittmann, Michael Müller, Ferran Feixas, Marc Garcia-Borràs, Jennifer N. Andexer
How to Tell an N from an O: Controlling the Chemoselectivity of Methyltransferases
ACS Catal., 2025, 15, 6410-6425
DOI: 10.1021/acscatal.5c00834
OpenAccess: –
Keywords: Biocatalysis, Computational chemistry, Enzyme design, Molecular Dynamics interactions, Biomolecules and biomaterials

Jiacheng Li, Cristina Duran, Balázs Pogrányi, Katy A.S. Cornish, Jared Cartwright, Sílvia Osuna, William P. Unsworth, Gideon Grogan
Divergent Oxidation Reactions ofE ‐ andZ ‐Allylic Primary Alcohols by an Unspecific Peroxygenase
Angew Chem Int Ed, 2025, 64, e202422241
DOI: 10.1002/anie.202422241
OpenAccess: Link
Keywords: Biocatalysis, Enzyme design

Anthony J. Huls, Jordi Soler, Yuxuan Su, Yunfang Yang, Marc Garcia-Borràs, Xiongyi Huang
Biocatalytic Olefin Difunctionalization for Synthesis of Chiral 2‐Azidoamines Using Nonheme Iron Enzymes
Angew Chem Int Ed, 2025, 64, e202423403
DOI: 10.1002/anie.202423403
OpenAccess: –
Keywords: Biocatalysis, Computational chemistry, Enzyme design

Hiva Doustmohammadi, Janet Sanchez, Dhani Ram Mahato, Sílvia Osuna
Evolution Enhances Kemp Eliminase Activity by Optimizing Oxyanion Stabilization and Conformational Flexibility
Chemistry A European J, 2025, 31, e202403747
DOI: 10.1002/chem.202403747
OpenAccess: Link
Keywords: Biocatalysis, Enzyme design

Esther Pruna Cortada, Sílvia Osuna
Shortest Path Map correlation-based tool for capturing functionally relevant allosteric networks and its application in enzyme design
Comptes Rendus. Chimie, 2025, 28, 383-395
DOI: 10.5802/crchim.389
OpenAccess: Link
Keywords: Biocatalysis, Enzyme design

Serena E. Hunt, Cindy Klaus, Aqza E. John, Niayesh Zarifi, Alec Martinez, Ferran Feixas, Marc Garcia-Borràs, Michael C. Thompson, Roberto A. Chica
Distal Mutations in a Designed Retro-Aldolase Alter Loop Dynamics to Shift and Accelerate the Rate-Limiting Step
J. Am. Chem. Soc., 2025, 147, 30723-30736
DOI: 10.1021/jacs.5c05134
OpenAccess: Link
Keywords: Biocatalysis, Biomolecules and biomaterials, Enzyme design, Molecular Dynamics interactions

Melanie A. Higgins, Xinjie Shi, Jordi Soler, Jill B. Harland, Taylor Parkkila, Nicolai Lehnert, Marc Garcia-Borrás, Yi-Ling Du, Katherine S. Ryan
Structure and mechanism of haem-dependent nitrogen–nitrogen bond formation in piperazate synthase
Nat Catal, 2025, 8, 207-217
DOI: 10.1038/s41929-024-01280-8
OpenAccess: –
Keywords: Biocatalysis, Computational chemistry, Molecular Dynamics interactions

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, SarahL. J. Michel, Yunfang Yang, Xiongyi Huang
Unlocking Lewis acid catalysis in non-haem enzymes for an abiotic ene reaction
Nat Catal, 2025, 8, 635-644
DOI: 10.1038/s41929-025-01350-5
OpenAccess: –
Keywords: Biocatalysis, Computational chemistry, Enzyme design

Špela Mandl, Bruno Di Geronimo, Santiago Alonso-Gil, Christoph Grininger, Gibu George, Ulrika Ferstl, SereinaAnnik Herzog, Bojan Žagrović, Christoph Nusshold, Tea Pavkov-Keller, Pedro A. Sánchez-Murcia
A new view of missense mutations inα ‐mannosidosis using molecular dynamics conformational ensembles
Protein Science, 2025, 34, e70080
DOI: 10.1002/pro.70080
OpenAccess: Link
Keywords: Biocatalysis, Biomolecules and biomaterials, Enzyme design, Molecular Dynamics interactions