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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A group of chemists from the Euskal Herriko Unibertsitatea (UPV/EHU) and the Donostia International Physics Center (DIPC) lead by Dr. Eduard Matito (ex-member IQCC) together with the IQCC members Mauricio Rodríguez-Mayorga (now in ETH Zurich, Switzerland) and Dr. Miquel Solà, have studied the Coulomb hole of Ne from highly-accurate CISD wave functions obtained from optimized even-tempered basis sets.
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
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
After some recent papers in Nature, and Nature by members of the IQCC, and in Nature and Science by former IQCC members, right now we have a new entry: Today a former IQCC member (Davide Angelone) published in Science, with the publication of “Organic synthesis in a modular robotic system driven by a chemical programming language”. Davide defended his
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
Today, Miquel Costas and co-workers reported in JACS on the trapping of Fe(III)=oxo species. Terminal non-heme iron(IV)-oxo compounds are among the most powerful and best studied oxidants of strong C-H bonds. In contrast to the increasing number of such complexes (>80 thus far), corresponding one-electron-reduced derivatives are much rarer and presumably less stable, and only two
Starting 1stOctober 2018, Dariusz W. Szczepanik has become a Marie Sk?odowska-Curie postdoc researcher of the Institute of Computational Chemistry and Catalysis (IQCC) working in the DiMoCat group. Dr. Szczepanik obtained his PhD at the Jagiellonian University (UJ) in 2013 with academic honours. His doctoral research in the field of mathematical chemistry, under the supervision of Prof.
At the Second European Symposium On Chemical Bondingthat took place in Oviedo (Sep. 3-7), Marc Montilla won one of the Poster Prizes, for his poster on “Applications of an energy-based origin-independent decomposition of nonlinear optical properties”. Congratulations Marc!