Publications

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Results: 6

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

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

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

Helena Girame, Marc Garcia-Borràs, Ferran Feixas
Changes in Protonation States of In-Pathway Residues can Alter Ligand Binding Pathways Obtained From Spontaneous Binding Molecular Dynamics Simulations
Front. Mol. Biosci., 2022, 9, 922361
DOI: 10.3389/fmolb.2022.922361
OpenAccess: Link
Keywords: Computational chemistry, Confined space, Enzyme design, Reaction mechanisms

Guangyue Li, Youcai Qin, Nicolas T. Fontaine, Matthieu Ng Fuk Chong, Miguel A. Maria-Solano, Ferran Feixas, Xavier F. Cadet, Rudy Pandjaitan, Marc Garcia-Borràs, Frederic Cadet, Manfred T. Reetz
Machine Learning Enables Selection of Epistatic Enzyme Mutants for Stability Against Unfolding and Detrimental Aggregation
ChemBioChem, 2021, 22, 904-914
DOI: 10.1002/cbic.202000612
OpenAccess: –
Keywords: Computational chemistry, Enzyme design, Sustainable Catalysis

Mantas Liutkus, Alicia López-Andarias, SaraH. Mejías, Javier López-Andarias, David Gil-Carton, Ferran Feixas, Sílvia Osuna, Wakana Matsuda, Tsuneaki Sakurai, Shu Seki, Carmen Atienza, Nazario Martín, Aitziber L. Cortajarena
Protein-directed crystalline 2D fullerene assemblies
Nanoscale, 2020, 12, 3614-3622
DOI: 10.1039/C9NR07083D
OpenAccess: –
Keywords: Computational chemistry, Enzyme design, Fullerenes, Supramolecular chemistry