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Results: 12

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

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

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

Guangyue Li, Youcai Qin, Nicolas T. Fontaine, Matthieu Ng Fuk Chong, Miguel A. Maria-Solano, Ferran Feixas, Xavier F. Cadet, Rudy Pandjaitan, Marc Garcia-Borràs, Frederic Cadet, Manfred T. Reetz
Machine Learning Enables Selection of Epistatic Enzyme Mutants for Stability Against Unfolding and Detrimental Aggregation
ChemBioChem, 2021, 22, 904-914
DOI: 10.1002/cbic.202000612
OpenAccess: –
Keywords: Computational chemistry, Enzyme design, Sustainable Catalysis

Sandra Codony, Carla Calvó-Tusell, Elena Valverde, Sílvia Osuna, Christophe Morisseau, M.Isabel Loza, José Brea, Concepción Pérez, MaríaIsabel Rodríguez-Franco, Javier Pizarro-Delgado, Rubén Corpas, Christian Griñán-Ferré, Mercè Pallàs, Coral Sanfeliu, Manuel Vázquez-Carrera, Bruce D. Hammock, Ferran Feixas, Santiago Vázquez
From the Design to theIn Vivo Evaluation of Benzohomoadamantane-Derived Soluble Epoxide Hydrolase Inhibitors for the Treatment of Acute Pancreatitis
J. Med. Chem., 2021, 64, 5429-5446
DOI: 10.1021/acs.jmedchem.0c01601
OpenAccess: –
Keywords: Computational chemistry, Molecular Dynamics simulations, Non-covalent interactions

Cristina García-Simón, Cédric Colomban, Yarkin Aybars Çetin, Ana Gimeno, Míriam Pujals, Ernest Ubasart, Carles Fuertes-Espinosa, Karam Asad, Nikos Chronakis, Miquel Costas, Jesús Jiménez-Barbero, Ferran Feixas, and Xavi Ribas
Complete dynamic reconstruction of C₆₀, C₇₀ and (C₅₉N)₂ encapsulation into an adaptable supramolecular nanocapsule
J. Am. Chem. Soc., 2020, 142, 16051-16063
DOI: 10.1021/jacs.0c07591
OpenAccess: –
Keywords: Computational chemistry, Fullerenes, Method development, Nanocages, Supramolecular chemistry

Sandra Codony, Eugènia Pujol, Javier Pizarro-Delgado, Ferran Feixas, Elena Valverde, MaríaIsabel Loza, José M. Brea, Elena Sáez, Julen Oyarzabal, Antonio Pineda-Lucena, Belén Pérez, Concepcion Perez, MaríaIsabel Rodríguez-Franco, Rosana Leiva, Sílvia Osuna, Christophe Morisseau, Bruce D. Hammock, Manuel Vázquez-Carrera, Santiago Vazquez
2-Oxaadamant-1-yl ureas as soluble epoxide hydrolase inhibitors:in vivo evaluation in a murine model of acute pancreatitis
J. Med. Chem., 2020, 63, 9237–9257
DOI: 10.1021/acs.jmedchem.0c00310
OpenAccess: –
Keywords: Computational chemistry, Molecular Dynamics simulations, Non-covalent interactions

Mantas Liutkus, Alicia López-Andarias, SaraH. Mejías, Javier López-Andarias, David Gil-Carton, Ferran Feixas, Sílvia Osuna, Wakana Matsuda, Tsuneaki Sakurai, Shu Seki, Carmen Atienza, Nazario Martín, Aitziber L. Cortajarena
Protein-directed crystalline 2D fullerene assemblies
Nanoscale, 2020, 12, 3614-3622
DOI: 10.1039/C9NR07083D
OpenAccess: –
Keywords: Computational chemistry, Enzyme design, Fullerenes, Supramolecular chemistry

Javier López-Andarias, Sara H. Mejías, Tsuneaki Sakurai, Wakana Matsuda, Shu Seki, Ferran Feixas, Sílvia Osuna, Carmen Atienza, Nazario Martín, Aitziber L. Cortajarena
Toward Bioelectronic Nanomaterials: Photoconductivity in Protein–Porphyrin Hybrids Wrapped around SWCNT
Adv. Funct. Mater., 2018, 28, 1704031
DOI: 10.1002/adfm.201704031
OpenAccess: –
Keywords: Computational chemistry, Fullerenes