Fast yet accurate routine rational design of novel enzymes

Informazioni relative al progetto

FASTEN

ID dell’accordo di sovvenzione: 101088032

DOI

10.3030/101088032

Data della firma CE 27 Febbraio 2023

Data di avvio 1 Ottobre 2023

Data di completamento 30 Settembre 2028

Finanziato da

• European Research Council (ERC)

Costo totale

€ 1 996 250,00

Contributo UE

€ 1 996 250,00

Coordinato da

UNIVERSITAT DE GIRONA
Spain

CORDIS fornisce collegamenti ai risultati finali pubblici e alle pubblicazioni dei progetti ORIZZONTE.

I link ai risultati e alle pubblicazioni dei progetti del 7° PQ, così come i link ad alcuni tipi di risultati specifici come dataset e software, sono recuperati dinamicamente da .OpenAIRE .

Pubblicazioni

Peer reviewed articles (20)

Artificial, biomimetic and hybrid enzymes: general discussion

Autori: Carlos Acevedo-Rocha, Amulyasai Bakshi, Uwe T. Bornscheuer, Dominic J. Campopiano, Janko Čivić, Ivana Drienovská, Friedrich Johannes Ehinger, Andrew Gomm, Artur Góra, Anthony P. Green, Marko Hanzevacki, Jeremy N. Harvey, Donald Hilvert, Meilan Huang, Amanda G. Jarvis, Shina Caroline Lynn Kamerlin, Bruce R. Lichtenstein, Louis Y. P. Luk, Stefan Lutz, E. Neil G. Marsh, Alexander McKenzie, Vicent Moliner, Adrian Mulholland, Sílvia Osuna, Joelle N. Pelletier, Agata Raczyńska, Aditya Gopalakrishna Rao, Guto G. Rhys, Gerard Roelfes, Lubomír Rulíšek, Peter Stockinger, Katarzyna Szleper, Sean Adeoti Thompson, Nicholas Turner, Marc Van der Kamp, Guangcai Xu, Cathleen Zeymer
Pubblicato in: Faraday Discussions, Numero 252, 2024, ISSN 1359-6640
Editore: Royal Society of Chemistry (RSC)
DOI: 10.1039/D4FD90024C

Of Revolutions and Roadblocks: The Emerging Role of Machine Learning in Biocatalysis

Autori: Tobias Vornholt, Peter Stockinger, Mojmír Mutný, Markus Jeschek, Bettina Nestl, Gustav Oberdorfer, Silvia Osuna, Jürgen Pleiss, Ditte Hededam Welner, Andreas Krause, Rebecca Buller, Thomas R. Ward
Pubblicato in: ACS Central Science, Numero 11, 2025, ISSN 2374-7943
Editore: American Chemical Society (ACS)
DOI: 10.1021/ACSCENTSCI.5C00949

Decrypting Allostery in Membrane-Bound K-Ras4B Using Complementary <i>In Silico</i> Approaches Based on Unbiased Molecular Dynamics Simulations

Autori: Matteo Castelli, Filippo Marchetti, Sílvia Osuna, A. Sofia F. Oliveira, Adrian J. Mulholland, Stefano A. Serapian, Giorgio Colombo
Pubblicato in: Journal of the American Chemical Society, Numero 146, 2024, ISSN 0002-7863
Editore: American Chemical Society (ACS)
DOI: 10.1021/JACS.3C11396

Divergent Oxidation Reactions of <i>E</i>‐ and <i>Z</i>‐Allylic Primary Alcohols by an Unspecific Peroxygenase

Autori: Jiacheng Li, Cristina Duran, Balázs Pogrányi, Katy A. S. Cornish, Jared Cartwright, Sílvia Osuna, William P. Unsworth, Gideon Grogan
Pubblicato in: Angewandte Chemie International Edition, Numero 64, 2025, ISSN 1433-7851
Editore: Wiley
DOI: 10.1002/ANIE.202422241

Evolution Enhances Kemp Eliminase Activity by Optimizing Oxyanion Stabilization and Conformational Flexibility

Autori: Hiva Doustmohammadi, Janet Sanchez, Dhani Ram Mahato, Sílvia Osuna
Pubblicato in: Chemistry – A European Journal, Numero 31, 2025, ISSN 0947-6539
Editore: Wiley
DOI: 10.1002/CHEM.202403747

Shortest Path Map correlation-based tool for capturing functionally relevant allosteric networks and its application in enzyme design

Autori: Esther Pruna Cortada, Sílvia Osuna
Pubblicato in: Comptes Rendus. Chimie, Numero 28, 2025, ISSN 1631-0748
Editore: Cellule MathDoc/Centre Mersenne
DOI: 10.5802/CRCHIM.389

A naturally occurring standalone <scp>TrpB</scp> enzyme provides insights into allosteric communication within tryptophan synthase

Autori: Thomas Kinateder, Lukas Drexler, Cristina Duran, Sílvia Osuna, Reinhard Sterner
Pubblicato in: Protein Science, Numero 34, 2025, ISSN 0961-8368
Editore: Wiley
DOI: 10.1002/PRO.70103

Distal mutations enhance catalysis in designed enzymes by facilitating substrate binding and product release

Autori: Niayesh Zarifi, Pooja Asthana, Hiva Doustmohammadi, Cindy Klaus, Janet Sanchez, Serena E. Hunt, Rojo V. Rakotoharisoa, Sílvia Osuna, James S. Fraser, Roberto A. Chica
Pubblicato in: Nature Communications, Numero 16, 2025, ISSN 2041-1723
Editore: Springer Science and Business Media LLC
DOI: 10.1038/S41467-025-63802-7

Interplay Between Substrate Polarity and Protein Dynamics in Evolved Kemp Eliminases

Autori: Francesca Peccati, Elizabeth L. Noey, K. N. Houk, Silvia Osuna, Gonzalo Jiménez‐Osés
Pubblicato in: ChemCatChem, Numero 16, 2025, ISSN 1867-3880
Editore: Wiley
DOI: 10.1002/CCTC.202400444

Harnessing conformational dynamics in enzyme catalysis to achieve nature-like catalytic efficiencies: the shortest path map tool for computational enzyme redesign

Autori: Cristina Duran, Guillem Casadevall, Sílvia Osuna
Pubblicato in: Faraday Discussions, Numero 252, 2024, ISSN 1359-6640
Editore: Royal Society of Chemistry (RSC)
DOI: 10.1039/D3FD00156C

The shortest path method (SPM) webserver for computational enzyme design

Autori: Guillem Casadevall, Jordi Casadevall, Cristina Duran, Sílvia Osuna
Pubblicato in: Protein Engineering, Design and Selection, Numero 37, 2024, ISSN 1741-0126
Editore: Oxford University Press (OUP)
DOI: 10.1093/PROTEIN/GZAE005

Expanding the Repertoire of Photoswitchable Unnatural Amino Acids for Enzyme Engineering

Autori: Caroline Hiefinger, Michela Marcon, Verena Pape, Guillem Casadevall, Ranit Lahmy, Christoph Haag, Julian Nazet, Michael Bartl, Astrid Bruckmann, Sílvia Osuna, Burkhard König, Andrea Hupfeld
Pubblicato in: Angewandte Chemie International Edition, Numero 64, 2025, ISSN 1433-7851
Editore: Wiley
DOI: 10.1002/ANIE.202508562

Enzyme evolution, engineering and design: mechanism and dynamics: general discussion

Autori: Carlos Acevedo-Rocha, Lukasz Berlicki, Uwe T. Bornscheuer, Dominic J. Campopiano, Pimchai Chaiyen, Janko Čivić, Zhiqi Cong, Friedrich Johannes Ehinger, Sabine Flitsch, Artur Góra, Marko Hanzevacki, Jeremy N. Harvey, Donald Hilvert, Florian Hollfelder, Amanda G. Jarvis, Bruce R. Lichtenstein, Stefan Lutz, Thomas Malcomson, E. Neil G. Marsh, Neil R. McFarlane, Alexander McKenzie, Adrian Mulholland, Sílvia Osuna, Joelle N. Pelletier, Agata Raczyńska, Gerard Roelfes, Lubomír Rulíšek, Peter Stockinger, Nicholas Turner, Francesca Valetti, Marc Van der Kamp, Mikael Widersten, Cathleen Zeymer
Pubblicato in: Faraday Discussions, Numero 252, 2024, ISSN 1359-6640
Editore: Royal Society of Chemistry (RSC)
DOI: 10.1039/D4FD90022G

The need to implement FAIR principles in biomolecular simulations

Autori: Rommie E. Amaro, Johan Åqvist, Ivet Bahar, Federica Battistini, Adam Bellaiche, Daniel Beltran, Philip C. Biggin, Massimiliano Bonomi, Gregory R. Bowman, Richard A. Bryce, Giovanni Bussi, Paolo Carloni, David A. Case, Andrea Cavalli, Chia-En A. Chang, Thomas E. Cheatham, Margaret S. Cheung, Christophe Chipot, Lillian T. Chong, Preeti Choudhary, G. Andres Cisneros, Cecilia Clementi, Rosana Collepardo-Guevara, Peter Coveney, Roberto Covino, T. Daniel Crawford, Matteo Dal Peraro, Bert L. de Groot, Lucie Delemotte, Marco De Vivo, Jonathan W. Essex, Franca Fraternali, Jiali Gao, Josep Ll. Gelpí, Francesco L. Gervasio, Fernando D. González-Nilo, Helmut Grubmüller, Marina G. Guenza, Horacio V. Guzman, Sarah Harris, Teresa Head-Gordon, Rigoberto Hernandez, Adam Hospital, Niu Huang, Xuhui Huang, Gerhard Hummer, Javier Iglesias-Fernández, Jan H. Jensen, Shantenu Jha, Wanting Jiao, William L. Jorgensen, Shina C. L. Kamerlin, Syma Khalid, Charles Laughton, Michael Levitt, Vittorio Limongelli, Erik Lindahl, Kresten Lindorff-Larsen, Sharon Loverde, Magnus Lundborg, Yun L. Luo, F. Javier Luque, Charlotte I. Lynch, Alexander D. MacKerell, Alessandra Magistrato, Siewert J. Marrink, Hugh Martin, J. Andrew McCammon, Kenneth Merz, Vicent Moliner, Adrian J. Mulholland, Sohail Murad, Athi N. Naganathan, Shikha Nangia, Frank Noe, Agnes Noy, Julianna Oláh, Megan L. O’Mara, Mary Jo Ondrechen, Jose N. Onuchic, Alexey Onufriev, Sílvia Osuna, Giulia Palermo, Anna R. Panchenko, Sergio Pantano, Carol Parish, Michele Parrinello, Alberto Perez, Tomas Perez-Acle, Juan R. Perilla, B. Montgomery Pettitt, Adriana Pietropaolo, Jean-Philip Piquemal, Adolfo B. Poma, Matej Praprotnik, Maria J. Ramos, Pengyu Ren, Nathalie Reuter, Adrian Roitberg, Edina Rosta, Carme Rovira, Benoit Roux, Ursula Rothlisberger, Karissa Y. Sanbonmatsu, Tamar Schlick, Alexey K. Shaytan, Carlos Simmerling, Jeremy C. Smith, Yuji Sugita, Katarzyna Świderek, Makoto Taiji, Peng Tao, D. Peter Tieleman, Irina G. Tikhonova, Julian Tirado-Rives, Iñaki Tuñón, Marc W. van der Kamp, David van der Spoel, Sameer Velankar, Gregory A. Voth, Rebecca Wade, Ariel Warshel, Valerie Vaissier Welborn, Stacey D. Wetmore, Travis J. Wheeler, Chung F. Wong, Lee-Wei Yang, Martin Zacharias, Modesto Orozco
Pubblicato in: Nature Methods, Numero 22, 2025, ISSN 1548-7091
Editore: Springer Science and Business Media LLC
DOI: 10.1038/S41592-025-02635-0

A Dynamic Loop in Halohydrin Dehalogenase HheG Regulates Activity and Enantioselectivity in Epoxide Ring Opening

Autori: Marcel Staar, Lina Ahlborn, Miquel Estévez-Gay, Katharina Pallasch, Sílvia Osuna, Anett Schallmey
Pubblicato in: ACS Catalysis, Numero 14, 2025, ISSN 2155-5435
Editore: American Chemical Society (ACS)
DOI: 10.1021/ACSCATAL.4C04815

Altering Active-Site Loop Dynamics Enhances Standalone Activity of the Tryptophan Synthase Alpha Subunit

Autori: Cristina Duran, Thomas Kinateder, Caroline Hiefinger, Reinhard Sterner, Sílvia Osuna
Pubblicato in: ACS Catalysis, Numero 14, 2024, ISSN 2155-5435
Editore: American Chemical Society (ACS)
DOI: 10.1021/ACSCATAL.4C04587

Engineering of Conserved Sequence Motif 1 Residues in Halohydrin Dehalogenase HheC Simultaneously Enhances Activity, Stability, and Enantioselectivity

Autori: Sophie Staar, Miquel Estévez-Gay, Felix Kaspar, Sílvia Osuna, Anett Schallmey
Pubblicato in: ACS Catalysis, Numero 15, 2025, ISSN 2155-5435
Editore: American Chemical Society (ACS)
DOI: 10.1021/ACSCATAL.5C00819

Channel matters: Overcoming diffusion bottlenecks via loop engineering of LinD for enhanced isoprene production

Autori: Julian L. Wissner, Max-Philipp Fischer, Wendy Escobedo-Hinojosa, Jan Klenk, Bettina M. Nestl, Jan Seeger, Anibal Cuetos, Gideon Grogan, Javier Iglesias-Fernández, Sílvia Osuna, Gloria Saab-Rincón, Bernhard Hauer
Pubblicato in: Journal of Biotechnology, Numero 407, 2025, ISSN 0168-1656
Editore: Elsevier BV
DOI: 10.1016/J.JBIOTEC.2025.07.019

Controlling Monoterpene Isomerization by Guiding Challenging Carbocation Rearrangement Reactions in Engineered Squalene‐Hopene Cyclases

Autori: Julian Ludwig, Christian Curado‐Carballada, Stephan C. Hammer, Andreas Schneider, Svenja Diether, Nico Kress, Sergi Ruiz‐Barragán, Sílvia Osuna, Bernhard Hauer
Pubblicato in: Angewandte Chemie International Edition, Numero 63, 2024, ISSN 1433-7851
Editore: Wiley
DOI: 10.1002/ANIE.202318913

Reversible Substrate-Specific Photocontrol of the Chemotherapeutic Asparaginase(-Glutaminase) from <i>Escherichia coli</i>

Autori: Mona Wieland, Jonnely Luizaga, Cristina Duran, Barbara Germscheid, Johanna Rein, Astrid Bruckmann, Caroline Hiefinger, Sílvia Osuna, Andrea Hupfeld
Pubblicato in: ACS Catalysis, Numero 15, 2025, ISSN 2155-5435
Editore: American Chemical Society (ACS)
DOI: 10.1021/ACSCATAL.5C01608