Results: 96
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, 63, e202318913
DOI: 10.1002/anie.202318913Keywords: Biocatalysis, Enzyme design
Francesca Peccati, Elizabeth L. Noey, K.N. Houk, Sílvia Osuna, Gonzalo Jiménez-Osés
Interplay Between Substrate Polarity and Protein Dynamics in Evolved Kemp Eliminases
ChemCatChem, 2024, [], e202400444
DOI: 10.1002/cctc.202400444Keywords: Enzyme design
Cristina Duran, Guillem Casadevall, Sílvia Osuna
Harnessing Conformational Dynamics in Enzyme Catalysis to achieve Nature-like catalytic efficiencies: The Shortest Path Map tool for computational enzyme design
Faraday Discuss., 2024, [], ASAP-
DOI: 10.1039/D3FD00156CKeywords: 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.3c11396Keywords: 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 (
Molecular Oncology, 2024, 18, 479-516
DOI: 10.1002/1878-0261.13582Keywords: Biocatalysis, Enzyme design
Guillem Casadevall, Jordi Casadevall, Cristina Duran, Sílvia Osuna, Petersen Eva
The shortest path method (SPM) webserver for computational enzyme design
PEDS, 2024, 37, gzae005
DOI: 10.1093/protein/gzae005Keywords: 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.3c04010Keywords: 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.202301607Keywords: 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.2c10148Keywords: 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.3c00188Keywords: Biocatalysis, Biomolecules and biomaterials, Enzyme design, Method development