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2021

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

Authors: 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, Rubén Corpas, Christian Griñán-Ferré, Mercè Pallàs, Coral Sanfeliu, Manuel Vázquez-Carrera, Bruce D. Hammock, Ferran Feixas, Santiago Vázquez

Journal of Medicinal Chemistry, 2021, 64, 9, 5429-5446

DOI: 10.1021/acs.jmedchem.0c01601

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

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

Authors: Sílvia Osuna

WIREs Computational Molecular Science, 2021, 11, 3

DOI: 10.1002/wcms.1502

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

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

Authors: Carlos G. Acevedo-Rocha, Aitao Li, Lorenzo D’Amore, Sabrina Hoebenreich, Joaquin Sanchis, Paul Lubrano, Matteo P. Ferla, Marc Garcia-Borràs, Sílvia Osuna, Manfred T. Reetz

Nature Communications, 2021, 12, 1

DOI: 10.1038/s41467-021-21833-w

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

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

Authors: Miguel A. Maria-Solano, Thomas Kinateder, Javier Iglesias-Fernández, Reinhard Sterner, Sílvia Osuna

ACS Catalysis, 2021, 11, 21, 13733-13743

DOI: 10.1021/acscatal.1c03950

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

2020

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

Authors: Sandra Codony, Eugènia Pujol, Javier Pizarro, Ferran Feixas, Elena Valverde, M. Isabel Loza, José M. Brea, Elena Saez, 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, Santiago Vázquez

Journal of Medicinal Chemistry, 2020, 63, 17, 9237-9257

DOI: 10.1021/acs.jmedchem.0c00310

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

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

Authors: 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

Angewandte Chemie International Edition, 2020, 59, 30, 12499-12505

DOI: 10.1002/anie.202003139

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

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

Authors: 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

ACS Catalysis, 2020, 10, 14, 7512-7525

DOI: 10.1021/acscatal.0c01487

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

Conformational Landscapes of Halohydrin Dehalogenases and Their Accessible Active Site Tunnels

Authors: Miquel Estévez-Gay, Javier Iglesias-Fernández, Sílvia Osuna

Catalysts, 2020, 10, 12, 1403

DOI: 10.3390/catal10121403

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

Enzyme Conformation Influences the Performance of Lipase‐powered Nanomotors

Authors: Lei Wang, Marzia Marciello, Miquel Estévez‐Gay, Paul E. D. Soto Rodriguez, Yurena Luengo Morato, Javier Iglesias‐Fernández, Xin Huang, Sílvia Osuna, Marco Filice, Samuel Sánchez

Angewandte Chemie International Edition, 2020, 59, 47, 21080-21087

DOI: 10.1002/anie.202008339

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

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

Authors: Anibal Cuetos, Javier Iglesias-Fernández, Hamid-Reza Danesh-Azari, Erna Zukic, Adam Dowle, Sílvia Osuna, Gideon Grogan

ACS Catalysis, 2020, 10, 19, 11136-11146

DOI: 10.1021/acscatal.0c02958

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

2019

Deciphering the Allosterically Driven Conformational Ensemble in Tryptophan Synthase Evolution

Authors: Miguel A. Maria-Solano, Javier Iglesias-Fernández, Sílvia Osuna

Journal of the American Chemical Society, 2019, 141, 33, 13049-13056

DOI: 10.1021/jacs.9b03646

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

Improved Electro- and Photocatalytic Water Reduction by Confined Cobalt Catalysts in Streptavidin

Authors: Arnau Call, Carla Casadevall, Adrian Romero-Rivera, Vlad Martin-Diaconescu, Dayn J. Sommer, Sílvia Osuna, Giovanna Ghirlanda, Julio Lloret-Fillol

ACS Catalysis, 2019, 9, 7, 5837-5846

DOI: 10.1021/acscatal.8b04981

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

Intrinsic enzymatic properties modulate the self-propulsion of micromotors

Authors: Xavier Arqué, Adrian Romero-Rivera, Ferran Feixas, Tania Patiño, Sílvia Osuna, Samuel Sánchez

Nature Communications, 2019, 10, 1

DOI: 10.1038/s41467-019-10726-8

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

p38γ is essential for cell cycle progression and liver tumorigenesis

Authors: Antonia Tomás-Loba, 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, Óscar Blanco, Jorge L. Torres, Lourdes Hernández-Cosido, Valle Montalvo-Romeral, Nuria Matesanz, Marta Roche-Molina, Juan Antonio Bernal, Hannah Mischo, Marta León, Ainoa Caballero, Diego Miranda-Saavedra, Jesús Ruiz-Cabello, Yulia A. Nevzorova, Francisco Javier Cubero, Jerónimo Bravo, Jesús Vázquez, Marcos Malumbres, Miguel Marcos, Sílvia Osuna, Guadalupe Sabio

Nature, 2019, 568, 7753, 557-560

DOI: 10.1038/s41586-019-1112-8

Keywords: Molecular Dynamics simulations, Non-covalent interactions

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

Authors: Christian Curado‐Carballada, Ferran Feixas, Javier Iglesias‐Fernández, Sílvia Osuna

Angewandte Chemie International Edition, 2019, 58, 10, 3097-3101

DOI: 10.1002/anie.201812532

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

Efficient reductive desymmetrization of bulky 1,3-cyclodiketones enabled by structure-guided directed evolution of a carbonyl reductase

Authors: Xi Chen, Hongliu Zhang, Miguel A. Maria-Solano, Weidong Liu, Juan Li, Jinhui Feng, Xiangtao Liu, Sílvia Osuna, Rey-Ting Guo, Qiaqing Wu, Dunming Zhu, Yanhe Ma

Nature Catalysis, 2019, 2, 10, 931-941

DOI: 10.1038/s41929-019-0347-y

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions