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Results: 53

Emely Jockmann, Helena Girame, Wieland Steinchen, Kalle Kind, Gert Bange, Kai Tittmann, Michael Müller, Ferran Feixas, Marc Garcia-Borràs, Jennifer N. Andexer
How to Tell an N from an O: Controlling the Chemoselectivity of Methyltransferases
ACS Catal., 2025, 15, 6410-6425
DOI: 10.1021/acscatal.5c00834
OpenAccess: –
Keywords: Biocatalysis, Computational chemistry, Enzyme design, Molecular Dynamics interactions, Biomolecules and biomaterials

Tània Pèlachs, Clara Sabrià, Valentina Iannace, Inhar Imaz, Felipe Gándara, Daniel Maspoch, Ferran Feixas, Xavi Ribas
Supramolecular Mask Regioconverter: Orthogonal Diels–Alder C₇₀ Bisadducts by Mask-Mediated Regioselective Synthesis
CCS Chem, 2025, 7, 703-715
DOI: 10.31635/ccschem.024.202405057
OpenAccess: Link
Keywords: Confined space, Molecular Dynamics interactions, Nanocages, Regioselectivite functionalization, Supramolecular chemistry

Gerard Riesco-Llach, Àngel Oliveras, Sergio Gil-Caballero, Esther Badosa, Anna Bonaterra, Emilio Montesinos, Ferran Feixas, Marta Planas, Lidia Feliu
Structure-activity relationship of peptide conjugates derived from BP100 and insights into their interactions with lipid membranes by NMR and MD simulations
Journal of Biomolecular Structure and Dynamics, 2025, [], 1-18
DOI: 10.1080/07391102.2025.2458328
OpenAccess: Link
Keywords: Biomolecules and biomaterials, Computational chemistry, Molecular Dynamics interactions

Valentina Iannace, Clara Sabrià, Youzhi Xu, Maxvon Delius, Inhar Imaz, Daniel Maspoch, Ferran Feixas, Xavi Ribas
Regioswitchable Bingel Bis-Functionalization of Fullerene C₇₀ via Supramolecular Masks
J. Am. Chem. Soc., 2024, 146, 5186-5194
DOI: 10.1021/jacs.3c10808
OpenAccess: Link
Keywords: Confined space, Cycloaddition, Molecular Dynamics interactions, Nanocages, Regioselectivite functionalization

Helena Girame, Marc Garcia-Borràs, Ferran Feixas
Changes in Protonation States of In-Pathway Residues can Alter Ligand Binding Pathways Obtained From Spontaneous Binding Molecular Dynamics Simulations
Front. Mol. Biosci., 2022, 9, 922361
DOI: 10.3389/fmolb.2022.922361
OpenAccess: Link
Keywords: Computational chemistry, Confined space, Enzyme design, Reaction mechanisms

Carla Calvó-Tusell, Miguel A. Maria-Solano, Sílvia Osuna, Ferran Feixas
Time Evolution of the Millisecond Allosteric Activation of Imidazole Glycerol Phosphate Synthase
J. Am. Chem. Soc., 2022, 144, 7146-7159
DOI: 10.1021/jacs.1c12629
OpenAccess: Link
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Sandra Codony, José M. Entrena, Carla Calvó-Tusell, Beatrice Jora, Rafael González-Cano, Sílvia Osuna, Rubén Corpas, Christophe Morisseau, Belén Pérez, Marta Barniol-Xicota, Christian Griñán-Ferré, Concepción Pérez, María Isabel Rodríguez-Franco, Antón L. Martínez, M. Isabel Loza, Mercè Pallàs, Steven H. L. Verhelst, Coral Sanfeliu, Ferran Feixas, Bruce D. Hammock, José Brea, Enrique J. Cobos, Santiago Vázquez
Synthesis, In Vitro Profiling, and In Vivo Evaluation of Benzohomoadamantane-Based Ureas for Visceral Pain: A New Indication for Soluble Epoxide Hydrolase Inhibitors
J. Med. Chem., 2022, 65, 13660-13680
DOI: 10.1021/acs.jmedchem.2c00515
OpenAccess: Link
Keywords: Computational chemistry, Molecular Dynamics simulations, Non-covalent interactions

Sandra Codony, Caterina Pont, Christian Griñán-Ferré, Ania Di Pede-Mattatelli, Carla Calvó-Tusell, Ferran Feixas, Sílvia Osuna, Júlia Jarné-Ferrer, Marina Naldi, Manuela Bartolini, MaríaIsabel Loza, José Brea, Belén Pérez, Clara Bartra, Coral Sanfeliu, Jordi Juárez-Jiménez, Christophe Morisseau, BruceD. Hammock, Mercè Pallàs, Santiago Vázquez, Diego Muñoz-Torrero
Discovery and In Vivo Proof of Concept of a Highly Potent Dual Inhibitor of Soluble Epoxide Hydrolase and Acetylcholinesterase for the Treatment of Alzheimer’s Disease
J. Med. Chem., 2022, 65, 4909-4925
DOI: 10.1021/acs.jmedchem.1c02150
OpenAccess: Link
Keywords: Computational chemistry, Molecular Dynamics simulations, Non-covalent interactions

Yago García-Rodeja, Ferran Feixas, Eduard Matito, Miquel Solà
Three-centre electron sharing indices (3c-ESI) as a tool to differentiate among (an)agostic interactions and hydrogen bonds in transition metal complexes
Phys. Chem. Chem. Phys., 2022, 24, 29333-29337
DOI: 10.1039/D2CP05221K
OpenAccess: –
Keywords: Chemical bonding, Electron delocalization, Organometallics

Ricard López-Coll, Rubén Álvarez-Yebra, Ferran Feixas, Agustí Lledó
Comprehensive Characterization of the Self‐folding Cavitand  Dynamics
Chem. Eur. J., 2021, 27, 10099-10106
DOI: 10.1002/chem.202100563
OpenAccess: Link
Keywords: Computational chemistry, Confined space, Nanocages, Supramolecular chemistry