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Results: 34

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

Andreas Schneider, Christian Curado, Thomas B. Lystbaek, Sílvia Osuna, Bernhard Hauer
Harnessing the Structure and Dynamics of the Squalene‐Hopene Cyclase for (−)‐Ambroxide Production**
Angew Chem Int Ed, 2023, 62, e202301607
DOI: 10.1002/anie.202301607
OpenAccess: Link
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Rubén Álvarez-Yebra, Ricard López-Coll, Núria Clos-Garrido, David Lozano, Agustí Lledó
Calix[5]arene Self-Folding Cavitands: a New Family of Bio‐Inspired Receptors with Enhanced Induced Fit Behavior
Israel Journal of Chemistry, 2023, 64, e202300077
DOI: 10.1002/ijch.202300077
OpenAccess: Link
Keywords: Confined space, Molecular Dynamics interactions, Non-covalent interactions, Supramolecular chemistry

Mohamed Shehata, Aişe Ünlü, Javier Iglesias-Fernández, Sílvia Osuna, OUgur Sezerman, Emel Timucin
Brave new surfactant world revisited by thermoalkalophilic lipases: computational insights into the role of SDS as a substrate analog
Phys. Chem. Chem. Phys., 2023, 25, 2234-2247
DOI: 10.1039/d2cp05093e
OpenAccess: –
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

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

Guillem Casadevall, Cristina Duran, Miquel Estévez-Gay, Sílvia Osuna
Estimating conformational heterogeneity of tryptophan synthase with a template‐basedAlphafold2 approach
Protein Science, 2022, 31, e4426
DOI: 10.1002/pro.4426
OpenAccess: –
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Miguel A. Maria-Solano, Thomas Kinateder, Javier Iglesias-Fernández, Reinhard Sterner, Sílvia Osuna
In Silico Identification and Experimental Validation of Distal Activity-Enhancing Mutations in Tryptophan Synthase
ACS Catal., 2021, 11, 13733-13743
DOI: 10.1021/acscatal.1c03950
OpenAccess: Link
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Julia Wessel, Giovanna Petrillo, Miquel Estevez-Gay, Sandra Bosch, Margarita Seeger, Willem P. Dijkman, Javier Iglesias-Fernández, Aurelio Hidalgo, Isabel Uson, Sílvia Osuna, Anett Schallmey
Insights into the molecular determinants of thermal stability in halohydrin dehalogenase HheD2
FEBS J, 2021, 288, 4683-4701
DOI: 10.1111/febs.15777
OpenAccess: Link
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions