Tomorrow (28th of July, 12h, Sala de Graus, Facultat de Ciències) will take place the defense of the doctoral thesis of Adrián López titled “Aplicación de la técnica GPC al análisis de polímeros de interés industrial ” supervised by Miquel Costas from IQCC and Josep Nadal from Concentrol. We wish him good luck and all
Institut de Química Computacional i Catàlisi
- sec.iqcc@udg.edu
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Month: July 2020
Next Thursday (23th of July, 10.15h, Aula Magna, Facultat de Ciències) will take place the defense of the doctoral thesis of Carles Fuertes titled “Supramolecular nanocapsules as platforms for molecular recognition and reactivity in confined spaces ” supervised by Xavi Ribas from IQCC. Those that you wish to follow the defense online, please click this link https://www.udg.edu/ca/ed/Detall-noticies/eventid/12454 and
Recently, Hilgenfeld and co-workers reported (Science 2020, 368, 409–412) that alpha-ketoamide-derived substrates act as inhibitors of COVID by targeting the SARS-CoV-2 main protease. Their crystal structure analysis provided the basis for an in-depth computational study by Albert Poater, Serra Hunter fellow at IQCC (Univ. Girona). His calculations based on Density Functional Theory provided the origin
The ubiquity and relevance of oxygenated motifs in biologically active compounds calls for the development of effective and selective C-H and C=Coxidation reactions. Inspired by the impressive selectivity and versatility of Nature oxidation catalysts, and especially nonheme Fe oxygenases, chemists have designed small molecule catalysts that can hydroxylate C-H bonds and epoxidize or syn-di-hydroxylate C=C bonds with
The development and application of a novel in vivo selection method enabled the testing of more than >106 variants of formate dehydrogenase (FDH) to switch its cofactor specificity in one single round of protein directed evolution, using multiple mutational sites selected based on previous studies and initial computational modeling. Due to this new approach, key
In this collaboration project between ETH Zurich, Purdue University Fort Wayne, and the IQCC (Dr. Adrià Romero-Rivera, Dr. Marc Garcia-Borràs, and Prof. Sílvia Osuna) the tris- and tetra-adducts of M3N@Ih–C80 metallofullerenes were synthesized and characterized for the first time. The 1,3-dipolar cycloaddition (Prato reaction) of Y3N@Ih-C80 and Gd3N@Ih-C80 with an excess of N-ethylglycine and formaldehyde