Network models for the computational design of proficient enzymes

Publicaciones

Enzyme Conformation Influences the Performance of Lipase-powered Nanomotors

Autores: Lei Wang; Marzia Marciello; Miquel Estévez-Gay; Paul Eduardo David Soto Rodriguez; Yurena Luengo Morato; Javier Iglesias-Fernández; Xin Huang; Sílvia Osuna; Sílvia Osuna; Marco Filice; Marco Filice; Samuel Sanchez
Publicado en: Angew. Chem. Int. Ed., Edición 1, 2020, ISSN 1433-7851
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202008339

Exploring the Conversion of a d -Sialic Acid Aldolase into a l -KDO Aldolase

Autores: Adrian Romero-Rivera, Javier Iglesias-Fernández, Sílvia Osuna
Publicado en: European Journal of Organic Chemistry, Edición 2018/20-21, 2018, Página(s) 2603-2608, ISSN 1434-193X
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/ejoc.201800103

Intrinsic enzymatic properties modulate the self-propulsion of micromotors

Autores: Xavier Arqué, Adrian Romero-Rivera, Ferran Feixas, Tania Patiño, Sílvia Osuna, Samuel Sánchez
Publicado en: Nature Communications, Edición 10/1, 2019, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-019-10726-8

Regio‐ and Stereoselective Steroid Hydroxylation at C7 by Cytochrome P450 Monooxygenase Mutants

Autores: Aitao Li, Carlos G. Acevedo-Rocha, Lorenzo D'Amore, Jinfeng Chen, Yaqin Peng, Marc Garcia-Borràs, Chenghua Gao, Jinmei Zhu, Harry Rickerby, Sílvia Osuna, Jiahai Zhou, Manfred T. Reetz
Publicado en: Angew. Chem. Int. Ed, 2020, ISSN 1433-7851
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202003139

Insights into the molecular determinants of thermal stability in halohydrin dehalogenase HheD2.

Autores: Julia Wessel; Giovanna Petrillo; Miquel Estévez-Gay; Sandra Bosch; Margarita Seeger; Willem P. Dijkman; Javier Iglesias-Fernández; Aurelio Hidalgo; Isabel Usón; Sílvia Osuna; Anett Schallmey
Publicado en: FEBS Journal, Edición 19, 2021, ISSN 1742-464X
Editor: Blackwell Publishing Inc.
DOI: 10.1111/febs.15777

Molecular Dynamics Simulations on Aspergillus niger Monoamine Oxidase: Conformational Dynamics and Inter‐monomer Communication Essential for Its Efficient Catalysis

Autores: Christian Curado-Carballada,FerranFeixas, and Sílvia Osuna
Publicado en: Adv. Synth. Catal, 2019, ISSN 1615-4150
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/adsc.201900158

Conformational Landscapes of Halohydrin Dehalogenases and Their Accessible Active Site Tunnels

Autores: Miquel Estévez-Gay; Javier Iglesias-Fernández; Sílvia Osuna
Publicado en: Catalysts, Edición 13, 2020, ISSN 2073-4344
Editor: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/catal10121403

In Vivo Selection for Formate Dehydrogenases with High Efficiency and Specificity toward NADP +

Autores: Liliana Calzadiaz-Ramirez, Carla Calvó-Tusell, Gabriele M. M. Stoffel, Steffen N. Lindner, Sílvia Osuna, Tobias J. Erb, Marc Garcia-Borràs, Arren Bar-Even, Carlos G. Acevedo-Rocha
Publicado en: ACS Catalysis, Edición 10/14, 2020, Página(s) 7512-7525, ISSN 2155-5435
Editor: American Chemical Society
DOI: 10.1021/acscatal.0c01487

From the Design to the In Vivo Evaluation of Benzohomoadamantane-Derived Soluble Epoxide Hydrolase Inhibitors for the Treatment of Acute Pancreatitis.

Autores: Sandra Codony; Carla Calvó-Tusell; Elena Valverde; Sílvia Osuna; Christophe Morisseau; M. Isabel Loza; José Brea; Concepción Pérez; María Isabel Rodríguez-Franco; Javier Pizarro-Delgado; Javier Pizarro-Delgado; Rubén Corpas; Rubén Corpas; Christian Griñán-Ferré; Mercè Pallàs; Coral Sanfeliu; Coral Sanfeliu; Manuel Vázquez-Carrera; Manuel Vázquez-Carrera; Bruce D. Hammock; Ferran Fe
Publicado en: J. Med. Chem, Edición 10, 2021, ISSN 0022-2623
Editor: American Chemical Society
DOI: 10.1021/acs.jmedchem.0c01601

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

Autores: Codony Gisbert, Sandra; Pont Masanet, Caterina; Griñán Ferré, Christian; Di Pede-Mattatelli, Ania; Calvó-Tusell, Carla; Feixas, Ferran; Osuna, Sílvia; Jarné-Ferrer, Júlia; Naldi, Marina; Bartolini, Manuela; Loza, María Isabel; Brea, José; Bartolini; Pérez, Belén; Bartra, Clara; Sanfeliu i Pujol, Coral; Juárez Jiménez, Jordi; Morisseau, Christophe; Hammock, Bruce D.; Pallàs i Lliberí
Publicado en: J. Med. Chem., Edición 3, 2022, ISSN 0022-2623
Editor: American Chemical Society
DOI: 10.1021/acs.jmedchem.1c02150

In Silico Identification and Experimental Validation of Distal Activity-Enhancing Mutations in Tryptophan Synthase.

Autores: Miguel A. Maria-Solano; Miguel A. Maria-Solano; Thomas Kinateder; Javier Iglesias-Fernández; Reinhard Sterner; Sílvia Osuna
Publicado en: ACS Catalysis, Edición 19, 2021, ISSN 2155-5435
Editor: American Chemical Society
DOI: 10.1021/acscatal.1c03950

Biocatalysis

Autores: Elizabeth L. Bell, William Finnigan, Scott P. France, Anthony P. Green, Martin A. Hayes, Lorna J. Hepworth, Sarah L. Lovelock, Haruka Niikura, Sílvia Osuna, Elvira Romero, Katherine S. Ryan, Nicholas J. Turner, Sabine L. Flitsch
Publicado en: Nature Reviews Methods Primers, 2021, ISSN 2662-8449
Editor: Nature Publishing Group
DOI: 10.1038/s43586-021-00044-z

Synthesis, In Vitro Profiling, and In Vivo Evaluation of Benzohomoadamantane-Based Ureas for Visceral Pain: A New Indication for Soluble Epoxide Hydrolase Inhibitors

Autores: 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; En
Publicado en: J. Med. Chem, Edición 8, 2022, ISSN 0022-2623
Editor: American Chemical Society
DOI: 10.1021/acs.jmedchem.2c00515

Deciphering the Allosterically Driven Conformational Ensemble in Tryptophan Synthase Evolution

Autores: Miguel A. Maria-Solano, Javier Iglesias-Fernández, Sílvia Osuna
Publicado en: Journal of the American Chemical Society, Edición 141/33, 2019, Página(s) 13049-13056, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.9b03646

Inducing high activity of a thermophilic enzyme at ambient temperatures by directed evolution

Autores: Guangyue Li, Miguel A. Maria-Solano, Adrian Romero-Rivera, Sílvia Osuna, Manfred T. Reetz
Publicado en: Chemical Communications, Edición 53/68, 2017, Página(s) 9454-9457, ISSN 1359-7345
Editor: Royal Society of Chemistry
DOI: 10.1039/C7CC05377K

Role of Conformational Dynamics in the Evolution of Retro-Aldolase Activity

Autores: Adrian Romero-Rivera, Marc Garcia-Borràs, Sílvia Osuna
Publicado en: ACS Catalysis, Edición 7/12, 2017, Página(s) 8524-8532, ISSN 2155-5435
Editor: American Chemical Society
DOI: 10.1021/acscatal.7b02954

Exploring the origins of selectivity in soluble epoxide hydrolase from Bacillus megaterium

Autores: Eila Serrano-Hervás, Marc Garcia-Borràs, Sílvia Osuna
Publicado en: Organic & Biomolecular Chemistry, Edición 15/41, 2017, Página(s) 8827-8835, ISSN 1477-0520
Editor: Royal Society of Chemistry
DOI: 10.1039/C7OB01847A

Computational tools for the evaluation of laboratory-engineered biocatalysts

Autores: Adrian Romero-Rivera, Marc Garcia-Borràs, Sílvia Osuna
Publicado en: Chem. Commun., Edición 53/2, 2017, Página(s) 284-297, ISSN 1359-7345
Editor: Royal Society of Chemistry
DOI: 10.1039/C6CC06055B

Exploring the reversal of enantioselectivity on a zinc-dependent alcohol dehydrogenase

Autores: Miguel A. Maria-Solano, Adrian Romero-Rivera, Sílvia Osuna
Publicado en: Organic & Biomolecular Chemistry, Edición 15/19, 2017, Página(s) 4122-4129, ISSN 1477-0520
Editor: Royal Society of Chemistry
DOI: 10.1039/c7ob00482f

Epoxide Hydrolase Conformational Heterogeneity for the Resolution of Bulky Pharmacologically Relevant Epoxide Substrates

Autores: Eila Serrano-Hervás, Guillem Casadevall, Marc Garcia-Borràs, Ferran Feixas, Sílvia Osuna
Publicado en: Chemistry - A European Journal, Edición 24/47, 2018, Página(s) 12254-12258, ISSN 0947-6539
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/chem.201801068

Role of conformational dynamics in the evolution of novel enzyme function

Autores: Miguel A. Maria-Solano, Eila Serrano-Hervás, Adrian Romero-Rivera, Javier Iglesias-Fernández, Sílvia Osuna
Publicado en: Chemical Communications, Edición 54/50, 2018, Página(s) 6622-6634, ISSN 1359-7345
Editor: Royal Society of Chemistry
DOI: 10.1039/c8cc02426j

Hidden Conformations in Aspergillus niger Monoamine Oxidase are Key for Catalytic Efficiency

Autores: Christian Curado-Carballada, Ferran Feixas, Javier Iglesias-Fernández, Sílvia Osuna
Publicado en: Angewandte Chemie International Edition, Edición 58/10, 2019, Página(s) 3097-3101, ISSN 1433-7851
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/anie.201812532

2-Oxaadamant-1-yl Ureas as Soluble Epoxide Hydrolase Inhibitors: In Vivo Evaluation in a Murine Model of Acute Pancreatitis.

Autores: Sandra Codony; Eugènia Pujol; Javier G. Pizarro; Javier G. Pizarro; Ferran Feixas; Elena Valverde; M. Isabel Loza; José Brea; Elena Sáez; Julen Oyarzabal; Antonio Pineda-Lucena; Belén Pérez; Concepción Pérez; María Isabel Rodríguez-Franco; Rosana Leiva; Sílvia Osuna; Christophe Morisseau; Bruce D. Hammock; Manuel Vázquez-Carrera; Manuel Vázquez-Carrera; Santiago Vázquez
Publicado en: J. Med. Chem., Edición 11, 2020, ISSN 0022-2623
Editor: American Chemical Society
DOI: 10.1021/acs.jmedchem.0c00310

Mutational Analysis of Linalool Dehydratase Isomerase Suggests That Alcohol and Alkene Transformations Are Catalyzed Using Noncovalent Mechanisms

Autores: Anibal Cuetos, Javier Iglesias-Fernández, Hamid-Reza Danesh-Azari, Erna Zukic, Adam Dowle, Sílvia Osuna, Gideon Grogan
Publicado en: ACS Catalysis, Edición 10/19, 2020, Página(s) 11136-11146, ISSN 2155-5435
Editor: American Chemical Society
DOI: 10.1021/acscatal.0c02958

Pervasive cooperative mutational effects on multiple catalytic enzyme traits emerge via long-range conformational dynamics

Autores: Carlos G. Acevedo-Rocha; Aitao Li; Aitao Li; Lorenzo D’Amore; Sabrina Hoebenreich; Joaquin Sanchis; Paul Lubrano; Paul Lubrano; Matteo P. Ferla; Marc Garcia-Borràs; Sílvia Osuna; Manfred T. Reetz; Manfred T. Reetz; Manfred T. Reetz
Publicado en: Nature Communications, Edición 5, 2021, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1101/2020.04.14.041590

Estimating conformational heterogeneity of tryptophan synthase with a template-based Alphafold2 approach

Autores: Guillem Casadevall; Cristina Duran; Miquel Estévez‐Gay; Sílvia Osuna
Publicado en: Prot. Sci., Edición 5, 2022, ISSN 1359-5040
Editor: Wiley-Blackwell
DOI: 10.1002/pro.4426

SBMOpenMM: A Builder of Structure-Based Models for OpenMM.

Autores: Martin Floor; Kengjie Li; Miquel Estévez-Gay; Luis Agulló; Pau Marc Muñoz-Torres; Jenn K. Hwang; Sílvia Osuna; Jordi Villà-Freixa; Jordi Villà-Freixa
Publicado en: J. Chem. Inf. Model., Edición 1, 2021, ISSN 1549-9596
Editor: American Chemical Society
DOI: 10.1021/acs.jcim.1c00122

Time Evolution of the Millisecond Allosteric Activation of Imidazole Glycerol Phosphate Synthase

Autores: Carla Calvó-Tusell; Miguel A. Maria-Solano; Sílvia Osuna; Ferran Feixas
Publicado en: J. Am. Chem. Soc., Edición 10, 2022, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.1c12629

p38γ is essential for cell cycle progression and liver tumorigenesis

Autores: Antonia Tomás-Loba; Elisa Manieri; Elisa Manieri; Bárbara González-Terán; Alfonso Mora; Luis Leiva-Vega; Ayelén M Santamans; Rafael Romero-Becerra; Elena Rodríguez; Aránzazu Pintor-Chocano; Ferran Feixas; Juan Antonio López; Beatriz Caballero; Marianna Trakala; Oscar Blanco; Jorge L Torres; Lourdes Hernández-Cosido; Valle Montalvo-Romeral; Nuria Matesanz; Marta Roche-Molina; Juan A. Berna
Publicado en: Nature, Edición 15, 2019, ISSN 0028-0836
Editor: Nature Publishing Group
DOI: 10.1038/s41586-019-1112-8

The challenge of predicting distal active site mutations in computational enzyme design

Autores: Sílvia Osuna
Publicado en: WIREs Computational Molecular Science, 2020, ISSN 1759-0876
Editor: John Wiley & Sons Inc.
DOI: 10.1002/wcms.1502

Buscando datos de OpenAIRE...

Publicaciones

Compartir esta página

Descargar