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Results: 1948

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

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

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

Ricard López-Coll, Agustí Lledó
Terpene cyclization catalysis with a functional cavitand: driving selectivity through precise molecular recognition
Org. Chem. Front., 2025, [], ASAP-
DOI: 10.1039/D5QO00922G
OpenAccess: Link
Keywords: Computational chemistry, Confined space, Homogeneous catalysis, Non-covalent interactions, Supramolecular chemistry

Àlex Díaz-Jiménez, Nil Insa-Carreras, Anna Roglans, Anna Pla-Quintana, Miquel Costas
Iron-Catalyzed Intermolecular N–H Insertion Using Acceptor–Acceptor Carbenes Derived from Iodonium Ylides
Org. Lett., 2025, 27, 7804-7809
DOI: 10.1021/acs.orglett.5c02000
OpenAccess: Link
Keywords: Homogeneous catalysis, Reaction mechanisms, Sustainable Catalysis

Gerard Comas-Vilà, Pedro Salvador
Capturing electronic substituent effect with effective atomic orbitals
Phys. Chem. Chem. Phys., 2025, 27, 10482-10491
DOI: 10.1039/d5cp01299f
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Ligand design, Real-space analysis