A few months after the discovery how an enzyme stores the energy in our body, researchers of the IQCC have published again a paper in Nature. Ferran Feixas and Sílvia Osuna provided the computational chemistry support for the discovery that a protein related to cell stress (p38g) regulates cell division. The activation of this protein is essential
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Today the Real Sociedad Española de Química announced that Dr. Sílvia Osuna received the Premio Lilly al Joven Investigador 2019, for her outstanding scientific career on enzyme design, fullerenes, and carbon materials. This prize is rewarded annually to young Spanish researchers (under the age of 40) that have shown excellent scientific quality and stand out for their professional
The constant environmental pollution due to different toxic products derived from oil-based industries is nowadays a worldwide problem. Specifically, the toxic products of anthropic origin are not always possible to contain, which makes it necessary to intervene in its decontamination. This challenge can be achieved by breaking down the toxic products using specific bacteria that
Javier Iglesias (IQCC) and researchers from Univ. Oxford, Univ. Southampton, Univ. Barcelona and ICREA observed the inner workings of the glycogenin enzyme after treating it with palladium A research team from four universities (Oxford, Southampton, Barcelona, Girona), among which Javier Iglesias of the Institut de Química Computacional i Catàlisi (IQCC), recently published in Nature a study
Oxoiron(IV) species are the active oxidants in catalytic oxidation reactions by nonheme iron enzymes, but have been rarely captured and/or identified as the actual oxidizing species in catalytic epoxidation or hydroxylation reactions involving synthetic nonheme iron complexes. We now report the generation of a nonheme oxoiron(IV) intermediate, [(cyclam)FeIV(O)(CH3CN)]2+ (2; cyclam = 1,4,8,11-tetraazacyclotetradecane), in the reactions
A pure computational paper by Miquel Solà, Albert Poater and co-workers has been undertaken to favour the generation of H2, once known experimentally by Milstein and coworkers that Mn-pincer could catalyze the acceptorless dehydrogenative coupling of nitriles and alcohols to yield acrylonitriles. The reaction mechanism proposed in that work contained some intermediates that, in most
Starting 1stJanuary 2019, Olga A. Stasyuk has become a Juan de la Cierva-formación postdoc researcher of the Institute of Computational Chemistry and Catalysis (IQCC) working in the DiMoCat group. Dr. Stasyuk obtained her PhD at the Warsaw University of Technology in 2015. During her doctoral studies under the supervision of Prof. Halina Szatylowicz, she investigated the
Today appeared in Angewandte Chemie a paper by Sílvia Osuna and co-workers where they used Markov state models to discover hidden conformations. Enzymes exist as an ensemble of conformational states, whose populations can be shifted by substrate binding, allosteric interactions, but also by introducing mutations to their sequence. Tuning the populations of the enzyme conformational
Eduard Matito was graduated in Chemistry at the University of Girona and he performed the PhD in the former Institut de Química Computacional (IQC) under the supervision of Prof. Miquel Solà and Prof. Miquel Duran in the field of computational chemistry and method development. Then, he worked as a postdoctoral investigator in the groups of
This Thursday (Dec. 20, 11.00-13.30h) will take place the second edition of the IQCC Forum, a quarterly meeting-place where high-quality science will be discussed. The IQCC Forum provides the opportunity for young researchers (and more advanced researchers) to present their work to a wide audience. This will lead to better knowledge of the work that is being performed