Results: 6
Miguel A. Maria-Solano, Thomas Kinateder, Javier Iglesias-Fernández, Reinhard Sterner, Sílvia Osuna
In Silico Identification and Experimental Validation of Distal Activity-Enhancing Mutations in Tryptophan Synthase
ACS Catal., 2021, 11, 13733-13743
DOI: 10.1021/acscatal.1c03950Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions
Julia Wessel, Giovanna Petrillo, Miquel Estevez-Gay, Sandra Bosch, Margarita Seeger, Willem P. Dijkman, Javier Iglesias-Fernández, Aurelio Hidalgo, Isabel Uson, Sílvia Osuna, Anett Schallmey
Insights into the molecular determinants of thermal stability in halohydrin dehalogenase HheD2
FEBS J, 2021, 288, 4683-4701
DOI: 10.1111/febs.15777Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions
Martin Floor, Kengjie Li, Miquel Estévez-Gay, Luis Agulló, PauMarc Muñoz-Torres, Jenn K. Hwang, Sílvia Osuna, Jordi Villà-Freixa
SBMOpenMM: A Builder of Structure-Based Models for OpenMM
J. Chem. Inf. Model., 2021, 61, 3166-3171
DOI: 10.1021/acs.jcim.1c00122Keywords: Computational chemistry, Enzyme design, Molecular Dynamics simulations
Sandra Codony, Carla Calvó-Tusell, Elena Valverde, Sílvia Osuna, Christophe Morisseau, M.Isabel Loza, José Brea, Concepción Pérez, MaríaIsabel Rodríguez-Franco, Javier Pizarro-Delgado, Rubén Corpas, Christian Griñán-Ferré, Mercè Pallàs, Coral Sanfeliu, Manuel Vázquez-Carrera, Bruce D. Hammock, Ferran Feixas, Santiago Vázquez
From the Design to theIn Vivo Evaluation of Benzohomoadamantane-Derived Soluble Epoxide Hydrolase Inhibitors for the Treatment of Acute Pancreatitis
J. Med. Chem., 2021, 64, 5429-5446
DOI: 10.1021/acs.jmedchem.0c01601Keywords: Computational chemistry, Molecular Dynamics simulations, Non-covalent interactions
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
Pervasive cooperative mutational effects on multiple catalytic enzyme traits emerge via long-range conformational dynamics
Nat Commun, 2021, 12, 1621
DOI: 10.1038/s41467-021-21833-wKeywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions
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
Biocatalysis
Nat Rev Methods Primers, 2021, 1, 46
DOI: 10.1038/s43586-021-00044-zKeywords: Catalysis, Enzyme design, Biocatalysis