Recently, Sowlati-Hashjin et al. (Nature Communications 13, 2069 (2022)) concluded that the nature of the Li–C chemical bond in LiCF3 differs significantly from that in LiCPh3 (Ph = phenyl). Whereas the Li–C bond of LiCF3 is classified as a conventional two-center two-electron bond (exchange-correlation interaction collectivity index, ICIXC = 0.910, ICIXC > 0.9 and close
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Last week (June 25-29, 2023) took place the XXXIX Reunión Bienal 2023 Conference from Real Sociedad Española de Química (RSEQ) in Zaragoza, which included a poster session. Artur Brotons-Rufes, PhD student under the supervision of Dr. Albert Poater, presented a poster titled “A DFT STUDY ON A MACROCYCLIC RUTHENIUM CATALYST FORSELECTIVE CROSS-COUPLING OLEFIN METATHESIS”, and won one of the
Next week Friday will be the defense of the doctoral thesis of Miquel Estévez-Gay, titled “Computational Exploration and Design of Halohydrin Dehalogenase variants with novel synthetically useful functionalities”, supervised by Prof. Sílvia Osuna from IQCC. Place: Aula Magna – Facultat de Ciències Date: Friday July 7, 2023 Time: 11.00h We wish him good luck and all the best!
Carla Calvó-Tusell has been awarded the 1st prize for best computational chemistry paper in 2022 given by the Computational Chemistry Group (GEQC) of the Spanish Royal Society of Chemistry (Real Sociedad Española de Química, RSEQ). She has received the award for her paper “Time Evolution of the Millisecond Allosteric Activation of Imidazole Glycerol Phosphate Synthase”.
The recent success of AlphaFold2 (AF2) and other deep learning (DL) tools in accurately predicting the folded three-dimensional (3D) structure of proteins and enzymes has revolutionized the structural biology and protein design fields. The 3D structure indeed reveals key information on the arrangement of the catalytic machinery of enzymes and which structural elements gate the
Last week the Grupo Especializado de Química Organometálica (GEQO – RSEQ) announced that Miquel Costas, full professor at the Institut de Química Computacional i Catàlisi (IQCC) of the UdG, received the Medalla Rafael Usón award of GEQO – RSEQ 2023, for his outstanding scientific trajectory and contributions to the field of organometallic chemistry, in particular
This week the Societat Catalana de Química (SCQ) announced that Sílvia Osuna, ICREA professor at the Institut de Química Computacional i Catàlisi (IQCC) of the UdG, received the Emerging Scientific Talent 2023 award of Societat Catalana de Química, for her outstanding scientific career on the design of new enzymes of industrial interest using computational chemistry tools. The Emerging Scientific Talent Award for Young Investigators
In this work, a team led by Dr. Marc Garcia-Borràs report a computationally driven approach to access enantiodivergent enzymatic carbene N–H insertions catalyzed by P411 enzymes. Computational modeling, carried out by PhD student Carla Calvó-Tusell, was employed to rationally guide engineering efforts to control the accessible conformations of a key lactone-carbene (LAC) intermediate in the
Dr. Eduard Masferrer has recently joined the Institute of Computational Chemistry and Catalysis (IQCC) as a new member. He obtained his PhD from Utrecht University in The Netherlands, under the supervision of Prof. Robertus J.M. Klein Gebbink. Throughout his doctoral studies, Dr. Masferrer focused on advancing the field of aromatic oxidation reactions by developing catalysts
The Institute of Computational Chemistry and Catalysis (IQCC) of the University of Girona (UdG) is a worldwide reference unit in computational chemistry and catalysis that aims at carrying out groundbreaking research on predictive chemistry for catalysis, with special focus on the processes occurring at the confined space for the coming years. One of the pillars