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Results: 1984

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

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

Celine Nieuwland, MichielJ. van Well, Laia Guillaumes, Anna de Vey Mestdagh, Lianne Dekker, Cynthia Nieuweboer, Sílvia Simon, Célia Fonseca Guerra
DNA base pairs: the effect of the aromatic ring on the strength of the Watson–Crick hydrogen bonding
Org. Biomol. Chem., 2025, 23, 9972-9979
DOI: 10.1039/D5OB00819K
OpenAccess: Link
Keywords: Biomolecules and biomaterials, Chemical bonding, Computational chemistry, Non-covalent interactions

Manuel Buendía, Anton J. Stasyuk, Salvatore Filippone, Miquel Solà, Nazario Martín
All-carbon supramolecular complexation of a bilayer molecular nanographene with [60] and [70]fullerenes
Org. Chem. Front., 2025, 12, 1438-1443
DOI: 10.1039/D4QO02071E
OpenAccess: –
Keywords: Confined space, Joint Exp-Comp, Nanocages, Non-covalent interactions, Supramolecular chemistry

Hugo Marchi Luciano, Ricard López-Coll, Rubén Álvarez-Yebra, Agustí Lledó
A superior and accessible cavitand receptor for the binding of monoterpenes and sesquiterpenes in water
Org. Chem. Front., 2025, 12, 2266-2272
10.1039/D5QO00161G
OpenAccess: Link
Keywords: Computational chemistry, Confined space, Nanocages, Non-covalent interactions, Supramolecular chemistry