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Results: 93

Julian Ludwig, Christian Curado-Carballada, Stephan C. Hammer, Andreas Schneider, Svenja Diether, Nico Kress, Sergi Ruiz-Barragán, Sílvia Osuna, Bernhard Hauer
Controlling Monoterpene Isomerization by Guiding Challenging Carbocation Rearrangement Reactions in Engineered Squalene‐Hopene Cyclases
Angew Chem Int Ed, 2024, [], ASAP-
DOI: 10.1002/anie.202318913
Keywords: Biocatalysis, Enzyme design

Matteo Castelli, Filippo Marchetti, Sílvia Osuna, A. Sofia F. Oliveira, AdrianJ. Mulholland, Stefano A. Serapian, Giorgio Colombo
Decrypting Allostery in Membrane-Bound K-Ras4B Using ComplementaryIn Silico Approaches Based on Unbiased Molecular Dynamics Simulations
J. Am. Chem. Soc., 2024, 146, 901-919
DOI: 10.1021/jacs.3c11396
Keywords: Biocatalysis, Enzyme design

Javier A. Menendez, Elisabet Cuyàs, JoseAntonio Encinar, Travis Vander Steen, Sara Verdura, Àngela Llop-Hernández, Júlia López, Eila Serrano-Hervás, Sílvia Osuna, Begoña Martin-Castillo, Ruth Lupu
Fatty acid synthase (FASN ) signalome: A molecular guide for precision oncology
Molecular Oncology, 2024, [], ASAP-
DOI: 10.1002/1878-0261.13582
Keywords: Biocatalysis, Enzyme design

Markus R. Busch, Lukas Drexler, DhaniRam Mahato, Caroline Hiefinger, Sílvia Osuna, Reinhard Sterner
Retracing the Rapid Evolution of an Herbicide-Degrading Enzyme by Protein Engineering
ACS Catal., 2023, 13, 15558-15571
DOI: 10.1021/acscatal.3c04010
Keywords: Biocatalysis, Enzyme design

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
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Andrea Palone, Guillem Casadevall, Sergi Ruiz-Barragan, Arnau Call, Sílvia Osuna, Massimo Bietti, Miquel Costas
C–H Bonds as Functional Groups: Simultaneous Generation of Multiple Stereocenters by Enantioselective Hydroxylation at Unactivated Tertiary C–H Bonds
J. Am. Chem. Soc., 2023, 145, 15742-15753
DOI: 10.1021/jacs.2c10148
Keywords: Computational chemistry, Homogeneous catalysis, Oxidation, Regioselectivite functionalization, Sustainable Catalysis

Guillem Casadevall, Cristina Duran, Sílvia Osuna
AlphaFold2 and Deep Learning for Elucidating Enzyme Conformational Flexibility and Its Application for Design
JACS Au, 2023, 3, 1554-1562
DOI: 10.1021/jacsau.3c00188
Keywords: Biocatalysis, Biomolecules and biomaterials, Enzyme design, Method development

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
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
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
Keywords: Computational chemistry, Molecular Dynamics simulations, Non-covalent interactions


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