Many computational enzyme design approaches have been developed in recent years that focus on a reduced set of key enzymatic features. Initial protocols mostly focused on the chemical steps(s) through transition state stabilization, whereas most recent approaches exploit the enzyme conformational dynamics often crucial for substrate binding, product release and allosteric regulation. The detailed evaluation
Institut de Química Computacional i Catàlisi
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News
Chemistry-A European Journal in one of its upcoming issues will feature on the front cover work from the group of Prof. Solà and co-workers, which accompanies the paper titled “Probing the origin of adaptive aromaticity in 16?valence?electron metallapentalenes”. In the Cover Profile, the authors explain to the reader the background of the scientific merits of the
A metal-free C-H allylation strategy is described to access diverse functionalized ortho-allyl-iodoarenes. The method employs hypervalent (diacetoxy)iodoarenes and proceeds through the iodane-guided “iodonio-Claisen” allyl transfer. The use of allylsilanes bearing electron-withdrawing functional groups unlocks the functionalization of a broad range of substrates, including electron-neutral and electron-poor rings. The resulting ortho-allylated iodoarenes are versatile building blocks, with examples
Miquel Costas has recently been selected as a Fellow of the Royal Society of Chemistry (RSC). This scientific society, founded in 1980, aims to promote the understanding and advancement of the chemical sciences. Although the vast majority of more than 54,000 members of the association are British, this is also open to researchers from around
The aim of the European Young Chemists’ Award (EYCA) is to showcase and recognize the excellent research being carried out by young scientists working in the chemical sciences. In particular the award is intended to honor and encourage younger chemists whose current research displays a high level of excellence and distinction. It seeks to recognize and reward younger
The dynamic adaptability of a supramolecular tetragonal prismatic nanocapsule in the selective separation of fullerenes and endohedral metallofullerenes (EMFs) remained unexplored. Therefore, the essential molecular details of the fullerene recognition and binding process into the coordination capsule and the origins of fullerene selectivity remained elusive. In this work, the key steps of fullerene recognition and
Enzyme powered micro/nanomotors have great potential applications in various areas, especially in the biomedical and environmental fields. To efficiently reach those applications, it is necessary to understand the fundamental aspects affecting the motion dynamics. In this collaboration project between IBEC (Prof. Sanchez), UCM (Dr. Filice), and IQCC (M. Estévez, Dr. Iglesias-Fernández, Prof. Osuna), we explored
The development of catalytic methodologies involving the formation of C-C bonds to enable the generation of cyclic systems constitutes a field of great relevance in synthetic organic chemistry. One paradigmatic process to accomplish this goal efficiently is the transition-metal catalyzed [2+2+2] cycloaddition reaction since it permits the formation of a wide range of highly functionalized
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
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