Publications

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Results: 1968

Gerard Riesco-Llach, Àngel Oliveras, Sergio Gil-Caballero, Esther Badosa, Anna Bonaterra, Emilio Montesinos, Ferran Feixas, Marta Planas, Lidia Feliu
Structure-activity relationship of peptide conjugates derived from BP100 and insights into their interactions with lipid membranes by NMR and MD simulations
Journal of Biomolecular Structure and Dynamics, 2025, [], 1-18
DOI: 10.1080/07391102.2025.2458328
OpenAccess: Link
Keywords: Biomolecules and biomaterials, Computational chemistry, Molecular Dynamics interactions

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

Faiza Ahsan, Mursaleem Ansari, Johannes E. M. N. Klein, Marcel Swart
Characterization of σ and π reaction channels in hydrogen atom transfer reactions
Journal of Inorganic Biochemistry, 2025, [], 112989-
DOI: 10.1016/j.jinorgbio.2025.112989
OpenAccess: Link
Keywords: Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms, Spin states

Abdul Rajjak Shaikh, Andrea Grillo, Massimo Christian D’Alterio, Jason J. Pajski, Syazwani Itri Amran, Hira Karim, Mohit Chawla, Giovanni Talarico, Albert Poater, Luigi Cavallo
Choline-based amino acid ionic liquids for CO2 capture
Journal of Molecular Liquids, 2025, 424, 127084-
DOI: 10.1016/j.molliq.2025.127084
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable Catalysis

Nona Ghasemi Hamedani, Mina Behrouzi‐Fardmoghadam, Hossein Abedini, Naeimeh Bahri‐Laleh, Albert Poater
Optimization of Starting Material Composition in the Synthesis of Highly Active Magnesium Ethoxide‐Supported Ziegler–Natta Catalysts for Propylene Polymerization
Journal of Polymer Science, 2025, 63, 1580-1591
DOI: 10.1002/pol.20241109
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Ligand design, Organometallics, Reaction mechanisms

Gibu George, Artur Brotons-Rufes, Albert Poater, Miquel Solà, Sergio Posada-Pérez
Unlocking the limitations of layered LiNiO2: Insights from DFT simulations on its viability as a cathode material for aqueous Lithium-ion batteries
Journal of Power Sources, 2025, 625, 235650-
DOI: 10.1016/j.jpowsour.2024.235650
OpenAccess: Link
Keywords: Electron and energy transfer, Nanomaterials

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

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
Terminal alkyne formation by a pyridoxal phosphate-dependent enzyme
Nat Chem Biol, 2025, [], ASAP-
DOI: 10.1038/s41589-025-01954-9
OpenAccess: –
Keywords: Biocatalysis, Computational chemistry, Molecular Dynamics interactions