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Results: 47

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

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, [], ASAP-
DOI: 10.1002/anie.202422241
OpenAccess: Link
Keywords: Biocatalysis, 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, ASAP-
DOI: 10.1002/chem.202403747
OpenAccess: Link
Keywords: Biocatalysis, Enzyme design

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

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, ASAP-
DOI: 10.1002/pro.70080
OpenAccess: Link
Keywords: Biocatalysis, Biomolecules and biomaterials, Enzyme design, Molecular Dynamics interactions

Marcel Staar, Lina Ahlborn, Miquel Estévez-Gay, Katharina Pallasch, Sélvia Osuna, Anett Schallmey
A Dynamic Loop in Halohydrin Dehalogenase HheG Regulates Activity and Enantioselectivity in Epoxide Ring Opening
ACS Catal., 2024, 14, 15976-15987
DOI: 10.1021/acscatal.4c04815
OpenAccess: Link
Keywords: Biocatalysis, Enzyme design

Cristina Duran, Thomas Kinateder, Caroline Hiefinger, Reinhard Sterner, Sílvia Osuna
Altering Active-Site Loop Dynamics Enhances Standalone Activity of the Tryptophan Synthase Alpha Subunit
ACS Catal., 2024, 14, 16986-16995
DOI: 10.1021/acscatal.4c04587
OpenAccess: Link
Keywords: Biocatalysis, Enzyme design

Julian Ludwig, Christian Curado-Carballada, Stephan C. Hammer, Andreas Schneider, Svenja Diether, Nico Kress, Sergi Ruiz-Barragán, Sílvia Osuna, Bernhard Hauer
Controlling Monoterpene Isomerization by Guiding Challenging Carbocation Rearrangement Reactions in Engineered Squalene‐Hopene Cyclases
Angew Chem Int Ed, 2024, 63, e202318913
DOI: 10.1002/anie.202318913
OpenAccess: Link
Keywords: Biocatalysis, Enzyme design

Jordi Soler, Sebastian Gergel, StephanC Hammer, Marc Garcia-Borràs
Molecular Basis for Chemoselectivity Control in Oxidations of Internal Aryl‐Alkenes Catalyzed by Laboratory Evolved P450s
ChemBioChem, 2024, 25, e202400066
DOI: 10.1002/cbic.202400066
OpenAccess: Link
Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp

Kai H. Schülke, Jana S. Fröse, Alina Klein, Marc Garcia-Borràs, Stephan C. Hammer
Efficient Transferase Engineering for SAM Analog Synthesis from Iodoalkanes
ChemBioChem, 2024, 25, e202400079
DOI: 10.1002/cbic.202400079
OpenAccess: Link
Keywords: Biocatalysis, Computational chemistry, Enzyme design, Joint Exp-Comp