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2025

Refined ADME Profiles for ATC Drug Classes

Authors: Luca Menestrina, Raquel Parrondo-Pizarro, Ismael Gómez, Ricard Garcia-Serna, Scott Boyer, Jordi Mestres

Pharmaceutics, 2025, 17, 3, 308

DOI: 10.3390/pharmaceutics17030308

The mitochondrial genomes of Iberian freshwater and diadromous fishes

Authors: Joana Veríssimo, Manuel Curto, Maria Judite Alves, Pedro Raposo de Almeida, Enric Aparicio, Miguel Clavero, Cátia Chaves, Carlos Fernandez-Delgado, Jesús Hernández, Sissel Jentoft, Lukáš Kalous, Maria Filomena Magalhães, Filipa MS Martins, Catarina Sofia Mateus, Joana Garrido Nogueira, Inês Oliveira, Anabel Perdices, Rafel Rocaspana, Filipe Ribeiro, Pilar Risueño, Quim Pou i Rovira, João Queirós, Carlos David Santos, Amílcar Teixeira, Ana Veríssimo, Pietro Volta, Pedro Beja, Hugo F. Gante, Manuel Lopes-Lima

Scientific Data, 2025, 12, 1

DOI: 10.1038/s41597-024-04297-7

Unraveling aromaticity: the dual worlds of pyrazole, pyrazoline, and 3D carborane

Authors: Zahra Noori, Miquel Solà, Clara Viñas, Francesc Teixidor, Jordi Poater

Beilstein Journal of Organic Chemistry, 2025, 21, 412-420

DOI: 10.3762/bjoc.21.29

Keywords: Aromaticity, Chemical bonding, Nanomaterials

Isoelectronic Push–Pull Fluorescent Difluoroborates: Halogen Bonding and Photophysical Properties

Authors: Alex Iglesias-Reguant, Izabela Barańska, Damian Plażuk, Robert Zaleśny, Josep M. Luis, Borys Ośmiałowski

The Journal of Organic Chemistry, 2025, 90, 7, 2790-2799

DOI: 10.1021/acs.joc.4c03077

Keywords: Computational chemistry, Excited states, Non-covalent interactions, Spectroscopy

On the Functionalization of C60 with Vinylallenes Generated in situ by Rhodium Catalysis

Authors: Cristina Castanyer, Albert Artigas, Miquel Solà, Anna Pla‐Quintana, Anna Roglans

Advanced Synthesis & Catalysis, 2025, 367, 4

DOI: 10.1002/adsc.202401163

Keywords: Cycloaddition, Homogeneous catalysis, Organometallics, Reaction mechanisms, Regioselectivite functionalization

Structure and mechanism of haem-dependent nitrogen–nitrogen bond formation in piperazate synthase

Authors: Melanie A. Higgins, Xinjie Shi, Jordi Soler, Jill B. Harland, Taylor Parkkila, Nicolai Lehnert, Marc Garcia-Borràs, Yi-Ling Du, Katherine S. Ryan

Nature Catalysis, 2025, 8, 3, 207-217

DOI: 10.1038/s41929-024-01280-8

Keywords: Biocatalysis, Computational chemistry, Molecular Dynamics interactions

A 5,000-fold increase in the HAT reactivity of a nonheme Fe IV =O complex simply by replacing two pyridines of the pentadentate N4Py ligand with pyrazoles

Authors: Nabhendu Pal, Jin Xiong, Mehmet Jahja, Sami Mahri, Victor G. Young, Yisong Guo, Marcel Swart, Lawrence Que

Proceedings of the National Academy of Sciences, 2025, 122, 6

DOI: 10.1073/pnas.2414962122

Dimethoxybenzohomoadamantane-based soluble epoxide hydrolase inhibitors: in vivo efficacy in a murine model of chemotherapy-induced neuropathic pain

Authors: Sandra Codony, Beatrice Jora, Miriam Santos-Caballero, Qiongju Qiu, Carla Calvó-Tusell, Celia Escriche, Andreea L. 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, Bruce D. Hammock, José Brea, Ferran Feixas, Maria R. Conte, Enrique J. Cobos, Santiago Vázquez

Journal of Enzyme Inhibition and Medicinal Chemistry, 2025, 40, 1

DOI: 10.1080/14756366.2025.2574990

Multiscale Computational Modeling for the Discovery and Characterization of New Metalloenzyme‐catalyzed Reactions

Authors: Ferran Feixas, Marc Garcia‐Borràs

Computational Bioinorganics, 2025, 99-122

DOI: 10.1002/9781119415152.ch05

Quantum‐mechanics Approaches in Bioinorganic Chemistry: Targeting the Oxidation State

Authors: Marcel Swart

Computational Bioinorganics, 2025, 33-56

DOI: 10.1002/9781119415152.ch03

Reconfigurable Transient Polymer Networks Based on Heteroleptic Metal–Ligand Complexes

Authors: Mostafa Ahmadi, Yasothaa Thavayogarajah, Josep Duran, Albert Poater, Sebastian Seiffert

ACS Applied Polymer Materials, 2025, 7, 24, 16427-16433

DOI: 10.1021/acsapm.5c03436

Peculiarities in the infrared emission of polycyclic aromatic hydrocarbon-C 60 adducts

Authors: R. Barzaga, B. Kerkeni, D. A. García-Hernández, X. Ribas, T. Pelachs, M. Manteiga, A. Manchado, M. A. Gómez-Muñoz, T. Huertas-Roldán, G. Ouerfelli

Astronomy & Astrophysics, 2025, 704, A300

DOI: 10.1051/0004-6361/202554031

Conservation Challenges Under Taxonomic Uncertainty: Introgression Patterns and Environmental Correlates in Mediterranean Brown Trout

Authors: Enric Aparicio, Rafel Rocaspana, Emili García‐Berthou, Carles Alcaraz, Manuel Vera, Sandra Heras, José‐Luis García‐Marín

Aquatic Conservation: Marine and Freshwater Ecosystems, 2025, 35, 12

DOI: 10.1002/aqc.70269

From melanogenesis to melanin technologies

Authors: Noah Al-Shamery, Dauren Biyashev, Lluís Blancafort, Anthony Camus, Nathan C. Gianneschi, Carlos Federico De Olivera Graeff, Bern Kohler, Shujie Li, Kurt Q. Lu, Jean-Philip Lumb, Paola Manini, Maria McNamara, Paul Meredith, A. Bernardus Mostert, Toby L. Nelson, Busra Ozlu, Valentina Rossi, Farhana Shanta, Matthew Shawkey, Bong Sup Shim, Andrew J. Surman, Wanjie Xie, Clara Santato, Micaela Matta

Communications Chemistry, 2025, 8, 1

DOI: 10.1038/s42004-025-01731-8

Structure-activity relationship of peptide conjugates derived from BP100 and insights into their interactions with lipid membranes by NMR and MD simulations

Authors: Gerard Riesco-Llach, Àngel Oliveras, Sergio Gil-Caballero, Esther Badosa, Anna Bonaterra, Emilio Montesinos, Ferran Feixas, Marta Planas, Lidia Feliu

Journal of Biomolecular Structure and Dynamics, 2025, 43, 17, 10220-10237

DOI: 10.1080/07391102.2025.2458328

Keywords: Biomolecules and biomaterials, Computational chemistry, Molecular Dynamics interactions

Tuning Connectivity in a Three-Component Assembly of Metal–Organic Cage-Cross-Linked Polymer Networks

Authors: Mostafa Ahmadi, Josep Duran, Albert Poater

Macromolecules, 2025, 58, 21, 11703-11717

DOI: 10.1021/acs.macromol.5c02021

Channel matters: Overcoming diffusion bottlenecks via loop engineering of LinD for enhanced isoprene production

Authors: 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

Journal of Biotechnology, 2025, 407, 12-21

DOI: 10.1016/j.jbiotec.2025.07.019

Keywords: Enzyme design

Characterization of σ and π reaction channels in hydrogen atom transfer reactions

Authors: Faiza Ahsan, Mursaleem Ansari, Johannes E.M.N. Klein, Marcel Swart

Journal of Inorganic Biochemistry, 2025, 272, 112989

DOI: 10.1016/j.jinorgbio.2025.112989

Keywords: Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms, Spin states

Challenges in olefin metathesis: past, present and future

Authors: Artur Brotons-Rufes, Sergio Posada-Pérez, Juan Pablo Martínez, Steven P. Nolan, Albert Poater

Coordination Chemistry Reviews, 2025, 542, 216827

DOI: 10.1016/j.ccr.2025.216827

Keywords: Computational chemistry, Homogeneous catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms

How ionic liquid composition affect Raffinate 1 polymerization in a cationic system?

Authors: Zahra Izadi Kahkeshi, Mehdi Nekoomanesh Haghighi, Massimo Christian D'Alterio, Somayyeh Sadat Afi Kheljani, Samahe Sadjadi, Naeimeh Bahri-Laleh, Albert Poater

Journal of Molecular Liquids, 2025, 437, 128569

DOI: 10.1016/j.molliq.2025.128569

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