Publications

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Results: 1988

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

Mostafa Ahmadi, Josep Duran, Albert Poater
Tuning Connectivity in a Three-Component Assembly of Metal–Organic Cage-Cross-Linked Polymer Networks
Macromolecules, 2025, 58, 11703-11717
DOI: 10.1021/acs.macromol.5c02021
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Supramolecular chemistry

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

Niayesh Zarifi, Pooja Asthana, Hiva Doustmohammadi, Cindy Klaus, Janet Sanchez, Serena E. Hunt, RojoV. Rakotoharisoa, Sílvia Osuna, James S. Fraser, Roberto A. Chica
Distal mutations enhance catalysis in designed enzymes by facilitating substrate binding and product release
Nat Commun, 2025, 16, 8662
DOI: 10.1038/s41467-025-63802-7
OpenAccess: Link
Keywords: Enzyme design

Sílvia Osuna, Rommie E. Amaro, Johan Åqvist, Ivet Bahar, Federica Battistini, Adam Bellaiche, Daniel Beltran, Philip C. Biggin, Massimiliano Bonomi, Gregory R. Bowman, Richard A. Bryce, Giovanni Bussi, Paolo Carloni, David A. Case, Andrea Cavalli, Chia-En A. Chang, Thomas E. Cheatham III, Margaret S. Cheung, Christophe Chipot, Lillian T. Chong, Preeti Choudhary, G. Andres Cisneros, Cecilia Clementi, Rosana Collepardo-Guevara, Peter Coveney, Roberto Covino, … , Martin Zacharias & Modesto Orozco
The need to implement FAIR principles in biomolecular simulations
Nat Methods, 2025, 22, 641-645
10.1038/s41592-025-02635-0

Ziaurrehman Tanoli, Adrià Fernández-Torras, UmutOnur Özcan, Aleksandr Kushnir, KristenMichelle Nader, Yojana Gadiya, Laura Fiorenza, Aleksandr Ianevski, Markus Vähä-Koskela, Mitro Miihkinen, Umair Seemab, Henri Leinonen, Brinton Seashore-Ludlow, Marianna Tampere, Adelinn Kalman, Flavio Ballante, Emilio Benfenati, Gary Saunders, Swapnil Potdar, Ismael Gómez García, Ricard García-Serna, Carmine Talarico, AndreaRosario Beccari, Wesley Schaal, Andrea Polo, Susan Costantini, Enrico Cabri, Marc Jacobs, Jani Saarela, Alfredo Budillon, Ola Spjuth, Päivi Östling, Henri Xhaard, Jordi Quintana, Jordi Mestres, Philip Gribbon, AntonE. Ussi, DonaldC. Lo, Martin de Kort, Krister Wennerberg, Maddalena Fratelli, Jordi Carreras-Puigvert, Tero Aittokallio
Computational drug repurposing: approaches, evaluation of in silico resources and case studies
Nat Rev Drug Discov, 2025, 24, 521-542
DOI: 10.1038/s41573-025-01164-x
OpenAccess: Link
Keywords: Biomolecules and biomaterials, Chemoinformatics, Drug repurposing, Drug safety, Translational research

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

Nikola Panajotovikj, Adrià Fernández-Torras, Jordi Mestres
Drug safety in healthy aging
npj Aging, 2025, 11, ASAP-
DOI: 10.1038/s41514-025-00220-5
OpenAccess: Link
Keywords: Chemoinformatics, Drug safety, Pharmacovigilance, Safety signal detection, Translational research