Publications

More filters

Results: 1968

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

Victor A. Lucas-Rosales, Miguel A. Vàzquez, Gabriel Merino, Albert Poater, J. Oscar C. Jiménez-Halla
Electrophilic insertion and ring growth in 1,2,5-azadiborolidines: theoretical evidence for boron-driven expansion
Org. Chem. Front., 2025, 12, 5146-5156
DOI: 10.1039/D5QO01081K
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Homogeneous catalysis, Reaction mechanisms, Sustainable Catalysis

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

Ricardo Pino-Rios, Rodrigo Báez-Grez, DariuszW. Szczepanik, Miquel Solà
Reply to the ‘Comment on “Designing potentially singlet fission materials with an anti-Kasha behaviour”’ by K. Jindal, A. Majumdar and R. Ramakrishnan,Phys. Chem. Chem. Phys. , 2025,27 , DOI: 10.1039/D4CP02863E
Phys. Chem. Chem. Phys., 2025, 27, 4973-4975
DOI: 10.1039/d4cp04691a
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Photovoltaic materials

Ricardo Pino-Rios, Rodrigo Báe-Grez, DariuszW. Szczepanik, Miquel Solà
Correction: Designing potentially singlet fission materials with an anti-Kasha behaviour
Phys. Chem. Chem. Phys., 2025, 27, 4976-4976
DOI: 10.1039/D5CP90023A
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Photovoltaic materials