Browsing by Author Rovira i Virgili, Carme

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Showing results 1 to 19 of 19
Issue DateTitleAuthor(s)
8-Nov-2016A β-mannannase with a lysozyme fold and a novel molecular catalytic mechanismJin, Yi; Petricevic, Marija; John, Alan; Raich Armendáriz, Lluís Adrià; Jenkins, Huw; Portela de Souza, Leticia; Cuskin, Fiona; Gilbert, Harry J.; Rovira i Virgili, Carme; Goddard-Borger, Ethan D.; Williams, Spencer J.; Davies, Gideon J.
11-Jan-2018Can an alcohol act as an acid/base catalyst in water solution? An experimental and theoretical study of imidazole catalysis of the Morita-Baylis-Hillman reactionRaich Armendáriz, Lluís Adrià; Santos, Hugo; Gomes, Juliana C.; Rodrigues, Jr., Manoel T.; Galaverna, Renan; Eberlin, Marcos N.; Coelho, Fernando; Rovira i Virgili, Carme; Moyano i Baldoire, Albert
20-Jan-2014Combined inhibitor free-energy landscape and structural analysis reports on the mannosidase conformational coordinateWilliams, Rohan J.; Iglesias-Fernández, Javier; Stepper, Judith; Jackson, Adam; Thompson, Andrew J.; Lowe, Elisabeth C.; White, Jonathan M.; Gilbert, Harry J.; Rovira i Virgili, Carme; Davies, Gideon J.; Williams, Spencer J.
Jun-2020Computational study of the active center of an endo-B-1,4-mannosidase, a carbohydrate-degrading enzymeSilvestre Barceló, Ricard
2021Computational Study of the Conformational Free Energy Landscape of β-D-GlucopyranoseOlives Salmerón, Adrià
12-Jul-2017Conformational and mechanistic analyses of α- and β-glycosidase substrates by ab initio QM/MM methodsAlonso Gil, Santiago
26-Oct-2020Conformational catalytic itineraries of five- and six-membered sugar rings in enzymatic and superacid mediaNin Hill, Alba
1-Nov-2016Desxifrant mecanismes enzimàtics per mitjà d'eines computacionals: implicacions biotecnològiques en l'estudi de glicosidasesRaich Armendáriz, Lluís Adrià; Rovira i Virgili, Carme
11-Dec-2000Do Thiols Merely Passivate Gold Nanoclusters?Garzón, I.; Rovira i Virgili, Carme; Michaelian, K.; Beltrán, M. R.; Ordejón, Pablo; Junquera, J.; Sánchez Portal, D.; Artacho, E.; Soler, J. M.
19-Sep-2014Elucidating catalytic mechanisms of glycoside hydrolases and transferases by means of ab initio molecular dynamics simulationsIglesias Fernández, Javier
9-Dec-2013Enantioselective preparation of delta-valerolactones using horse liver alcohol dehydrogenaseDíaz-Rodríguez, Alba; Iglesias-Fernández, Javier; Rovira i Virgili, Carme; Gotor-Fernández, Vicente
1-Jan-1996Estudi teòric d'interaccions intermoleculars en sistemes senzills i cristalls orgànics molecularsRovira i Virgili, Carme
2002First-principles study of the neutral molecular metal Ni(tmdt)2.Rovira i Virgili, Carme; Novoa Vide, Juan J.; Mozos Liz, José Luis de los; Ordejón, Pablo; Canadell, Enric, 1950-
7-Nov-2007Mecanismes de preactivació de substrat en 1,3-1,4-beta-glucanasa. Modelització mitjançant dinàmica molecular de primers principisBiarnés Fontal, Xavier
20-Jan-2021Mechanistic insights into substrate-assisted catalysis in glycosidases by means of QM/MM molecular dynamicsCoines Lopez-Nieto, Juan
28-Dec-2017Redesigning the coumarin scaffold into small bright fluorophores with far-red to NIR emission and large Stokes' shifts useful for cell imagingGandioso, Albert; Bresolí-Obach, Roger; Nin-Hill, Alba; Bosch, Manel; Palau Requena, Marta; Galindo Muñoz, Alex; Contreras, Sara; Rovira, Anna; Rovira i Virgili, Carme; Nonell, Santi; Marchán Sancho, Vicente
2016Selective derivatization of N-terminal cysteines using cyclopentenedionesBrun Cubero, Omar; Agramunt, Jordi; Raich Armendáriz, Lluís Adrià; Rovira i Virgili, Carme; Pedroso Muller, Enrique; Grandas Sagarra, Anna
Jul-2017Sequential uncaging with green light can be achieved by fine-tuning the structure of a dicyanocoumarin chromophoreGandioso, Albert; Palau Requena, Marta; Nin-Hill, Alba; Melnyk, Ivanna; Rovira i Virgili, Carme; Nonell, Santi; Velasco Castrillo, Dolores; Garcia Amorós, Jaume; Marchán Sancho, Vicente
14-Jun-2018Unveiling Protein-Substrate Interactions and Conformations that Influence Catalysis in Carbohydrate-Active EnzymesRaich Armendáriz, Lluís Adrià