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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

Athul Santha Bhaskaran, Sílvia Osuna, Marcel Swart
Computational Exploration of Xe Dimers Inside Fullerene Cages
J. Phys. Chem. A, 2025, 129, 7609-7616
DOI: 10.1021/acs.jpca.5c02438
OpenAccess: Link
Keywords: Enzyme design

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
Channel matters: Overcoming diffusion bottlenecks via loop engineering of LinD for enhanced isoprene production
Journal of Biotechnology, 2025, 407, 12-21
DOI: 10.1016/j.jbiotec.2025.07.019
OpenAccess: Link
Keywords: Enzyme design

Sandra Codony, Beatrice Jora, Miriam Santos-Caballero, Qiongju Qiu, Carla Calvó-Tusell, Celia Escriche, AndreeaL. Turcu, Filippo Prischi, Clara Bartra, Cristina Val, Christophe Morisseau, Belén Pérez, Andrea Bertran-Mostazo, Sílvia Osuna, Rubén Corpas, Christian Griñán-Ferré, Carles Galdeano, M.Isabel Loza, Mercè Pallàs, Coral Sanfeliu, BruceD. Hammock, José Brea, Ferran Feixas, MariaR. Conte, EnriqueJ. Cobos, Santiago Vázquez
Dimethoxybenzohomoadamantane-based soluble epoxide hydrolase inhibitors:in vivo efficacy in a murine model of chemotherapy-induced neuropathic pain
Journal of Enzyme Inhibition and Medicinal Chemistry, 2025, 40, ASAP-
DOI: 10.1080/14756366.2025.2574990
OpenAccess: Link
Keywords: Enzyme design

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

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
Fatty acid synthase (FASN) inhibition cooperates with BH3 mimetic drugs to overcome resistance to mitochondrial apoptosis in pancreatic cancer
Neoplasia, 2025, 62, 101143-
DOI: 10.1016/j.neo.2025.101143
OpenAccess: Link
Keywords: 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

Thomas Kinateder, Lukas Drexler, Cristina Duran, Sílvia Osuna, Reinhard Sterner
A naturally occurring standaloneTrpB enzyme provides insights into allosteric communication within tryptophan synthase
Protein Science, 2025, 34, e70103
DOI: 10.1002/pro.70103
OpenAccess: Link
Keywords: Enzyme design

Xuzhong Shen, Xiahe Chen, Yihang Xiao, Jesse B. Brown, James G. Zhang, Xinyuan Ji, Jinyan Rui, Marc Garcia-Borrà;s, Yi Rao, Yunfang Yang, Xiongyi Huang
Enantioconvergent benzylic C(sp3 )‒N coupling with a copper-substituted nonheme enzyme
Science, 2025, 389, 741-746
DOI: 10.1126/science.adt5986
OpenAccess: –
Keywords: Biocatalysis, Computational chemistry, Enzyme design

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

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