News

New computational protocols for the design of drugs based on conformational dynamics of enzymes

Many drugs used for the treatment of diseases present chiral properties. In this study we aimed to produce an optically pure stereoisomer that is a key intermediate for the production of steroidal medicines such as levonorgestrel or gestodene. The targeted stereoisomer was the (13R, 17S)-methyl secol, which can be produced by the asymmetric reduction of

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Unprecedented C-F/C-H Double-Insertion by Ni(0)

Nickel-catalyzed C-F activations enabled chemo-divergent C-C formation with alkynes by chelation assistance. The judicious choice of the al-kynes electronic properties allowed the selective synthesis of double-insertion aromatic homologation or alkyne mono-annulation products by C-F/C-H activation. Based on the unambiguous crystallographic characterization of an unprecedented 9-membered nickelocyclic intermediate and extensive DFT studies, a plausible mechanistic rationale

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IQCC Forum: Autumn edition, Oct. 3, 16.00h

Tomorrow (3rd of October, 16h, Sala d’actes, edifice LEAR, Aulari Comú) will take place the Autumn edition of the IQCC Forum, a quarterly meeting-place where high-quality science will be discussed. The IQCC Forum gives the opportunity for PhD and postdoc members of the IQCC to present their work to a wide audience. This will lead

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Aerobic C–C and C–O bond formation reactions mediated by high-valent nickel species

Nickel complexes have been widely employed as catalysts in C–C and C–heteroatom bond formation reactions. While Ni(0), Ni(I), and Ni(II) intermediates are most relevant in these transformations, recently Ni(III) and Ni(IV) species have also been proposed to play a role in catalysis. Reported herein is the synthesis, detailed characterization, and reactivity of a series of

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A flexible self-folding receptor for coronene reported in ChemSci

The development of artificial synthetic receptors that imitate the binding site of enzymes and other proteins is a challenging task. In particular, reproducing the innate flexibility of proteinogenic receptors is particularly difficult, although it is an essential feature for functions such as enzymatic catalysis. Now, researchers at IQCC have developed a novel synthetic receptor that

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Seven IQCC (out of twelve UdG) researchers listed in database of top scientists

A few weeks ago a new author database of top scientists was published by a team of four researchers from the USA and Netherlands, which took data from Elsevier’s Scopus database to provide standardized information on citations and several indices. Two approaches were taken, one long-term (career) impact and one short-term impact where output from

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IQCC Council approves new Principal Investigators

This morning at the IQCC Council meeting we approved the recognition of the following three researchers as Principal Investigator of the institute: Ferran Feixas Josep Maria Luis Pedro Salvador In the coming days this new situation will be reflected on the website. Congratulations, we’re looking forward to hearing a lot from you!

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PhD defense Mònica Rodriguez

Next Friday (27th of September, 11.00h, Aula Magna, Facultat de Ciències) will take place the defense of the doctoral thesis of Mònica Rodriguez titled “First row transition metal carbenes: from supporting ligands to organic reactive fragments” supervised by Dr Miquel Costas and Dr. Alberto Hernán-Gómez from IQCC. We wish her good luck and all the

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Jun Wang, new Marie Curie fellow at IQCC

Dr. Jun Wang has recently become a new member of the Institute of Computational Chemistry and Catalysis (IQCC) with a Marie Sklodowska-Curie IF fellowship. Dr. Wang did his PhD in Shandong University on studies on the related properties of negative dissociation energy state associated with the DNA hole migration under the supervision of Prof. Yuxiang

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New Beatriu de Pinós, Marc Garcia-Borràs

Dr. Marc Garcia-Borràs has been selected as Beatriu de Pinós researcher of the Institute of Computational Chemistry and Catalysis (IQCC) working in the CompBioLab group of Prof. Sílvia Osuna.  Dr. Garcia-Borràs did his PhD in 2015 at the University of Girona under the supervision of Prof. Miquel Solà and Dr. Josep M. Luis. During his doctoral studies

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