Repurposing of existing drugs for new indications has attracted substantial attention owing to its potential to accelerate drug development and reduce costs. Hundreds of computational resources such as databases and predictive platforms have been developed that can be applied for drug repurposing, making it challenging to select the right resource for a specific drug repurposing
Institut de Química Computacional i Catàlisi
- sec.iqcc@udg.edu
- +34 972 41 83 57
Category: Portada
Aromaticity is one of the most important concepts in chemistry and has been successfully extended to all-metal clusters. However, the study of all-metallic aromatic clusters remains in its early stages, with sigma-aromatic clusters mostly limited to small sizes (<12) that often require external stabilization. In this work, we report the first Ge/Sn-based trimer, [Co3@Ge6Sn18]5–, which
Next Tuesday will be the defense of the doctoral thesis of Najoua Choukairi Afailal, titled “Asymmetric oxidative dearomatization of arenes with biologically inspired oxidation catalysts”, supervised by Prof. Miquel Costas from IQCC. The jury members will be Dr. Wesley Brown (Rijksuniversiteit Groningen), Dr. Bert Klein Gebbink (Utrecht University) and Dr. Montse Dieguez (Universitat Rovira i Virgili). Place: Aula Magna of the Faculty of
Sílvia Escayola won the Josep Castells awards from the Real Sociedad Española de Química, Catalan section (RSEQ-Cat) for the best PhD in Chemistry in 2024. She did her PhD in the DIMOCAT group of the Institute of Computational Chemistry and Catalysis (IQCC) under the supervision of Prof. Miquel Solà, Dr. Albert Poater and Dr. Eduard Matito about “Exploring
During Feburary, five of the Master in Advanced Catalysis and Molecular Modelling (MACMoM) students started a internship in Givaudan, Concentrol, AGC Pharma Chemicals, Esteve, Nanobots Therapeutics to perform their Master research project (TFM). Internship in a company is an optional module of the MACMoM Master, in which the students can perform a full-time internship in a company for up
Since 2023 every two months, the IQCC is organizing some sessions of IQCC networking. This activity is trying to promote networking between the people of the all Institute (PIs, postdocs, PhD students, master students and staff) and it is a chemistry-free event, On Friday 14th February took place a new session of IQCC networking, we did a board/cards games
The scope of nature’s catalytic abilities has been expanded by recent advancements in biocatalysis to include synthetic transformations with no biological equivalent. However, these newly introduced catalytic functions represent only a small fraction of reactions utilized in synthetic catalysis. Here we present a biocatalytic platform that combines photoredox and metalloenzymatic catalysis for enantioselective radical transformations.
This month (Feb 5-7, 2025) took place the 2nd meeting of Inorganic & Organometallic Chemistry of the Catalan Chemistry Society in Tarragona (Spain). Dr. Carles Fuertes, postdoc researchers under the supervision of Prof. Xavi Ribas, presented a talk titled “Light-driven molecular motors within confined spaces ” and won a best oral communication award and MSc. Christos Christou, PhD student under the
Last month (Jan 30-31, 2025) took place the I meeting of Organic Chemistry of the Catalan Chemical Society in Barcelona (Spain). MSc. Valentina Iannace, PhD student under the supervision of Prof. Xavi Ribas presented a talk titled “Regioswitchable Bingel bis-functionalization of fullerene C70 via supramolecular masks” and won one best oral communication award. Congratulations Valentina! Girona, 18th February 2025 For more info: ges.iqcc@udg.edu
Unspecific peroxygenases (UPOs) catalyze the selective oxygenation of organic substrates using only hydrogen peroxide as the oxidant. In particular, the PaDa-I variant of the UPO from Agrocybe aegerita has been shown to oxidize Z- and E-allylic alcohols with complementary selectivity, giving epoxide products from Z-isomers (with excellent enantioselectivity, >99 % ee) and carboxylic acid/aldehyde products from E-isomers. In this collaboration study, computational