Next week Tuesday will be the defense of the doctoral thesis of Jordi Soler i Parpal, titled “Multiscalar strategies for the characterization of engineered P450 enzymes”, supervised by Prof. Sílvia Osuna and Dr. Marc Garcia-Borràs from IQCC. Place: Sala de Graus de la Facultat de Dret Date: Tuesday September 19th, 2023 Time: 11.00am We wish him good luck and
Institut de Química Computacional i Catàlisi
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Category: General
Every year in June and July since 2008, the UdG is organizing the 13th CampusPreBAT with the aim to offer a set of activities that show an overview of the areas of knowledge in which the UdG works, the studies that can be taken there as well as the services available to 4th ESO students
Ketones are crucial intermediates in synthesis and frequent moieties in many products. The direct regioselective synthesis of ketones from internal alkenes could simplify synthetic routes and solve a long-standing challenge in catalysis. In this work, the groups of Prof. Stephan Hammer (University of Bielefeld, Germany) and Dr. Marc Garcia-Borràs (IQCC), report the laboratory evolution of
Next week Tuesday will be the defense of the doctoral thesis of Laia Vicens Serra, titled “Implementing amino acids in manganese-catalyzed biologically inspired oxidations: g-lactonization and ligand design”, supervised by Prof. Miquel Costas from IQCC. Place: Sala de Graus de la Facultat de Dret Date: Tuesday July 18, 2023 Time: 11.00h We wish her good luck and all
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
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
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
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