This week took place the Remote BioExcel Summer School on Biomolecular Simulations, in virtual manner, which included a poster session. Carla Calvó, PhD student under the supervision of Dr. Marc Garcia-Borràs and Prof. Sílvia Osuna, presented a poster titled “Unraveling The Millisecond Allosteric Activation of Imidazole Glycerol Phosphate Synthase (IGPS)”, and won the first prize, which consists of
Institut de Química Computacional i Catàlisi
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News
The Journal of the American Chemical Society (JACS) features on its front cover the recently published article “Too Persistent to Give Up: Aromaticity in Boron Clusters Survives Radical Structural Changes”. The work has been carried out by Francesc Teixidor, Clara Viñas, and Ines Bennour of the Institute of Materials Science of Barcelona (ICMAB-CSIC), Jordi Poater at
The nitrosyl ligand is the prototypic example of a so-called ‘non-innocent’ ligand, which hinders the unambiguous assignment of the central metal’s oxidation state (OS). Even after the IUPAC effort to revise the concept of OS, ambiguities still originate on the M–N–O angle, where it is widely assumed the rule “the MNO segment should be linear
The project EuNightCat20, within the MSCA-NIGHT-2020 call, aims to celebrate the European Researchers’ Night in Catalonia. The consortium, coordinated by our Sílvia Simon, includes partners from different Catalan cities: Universitat de Barcelona, Associació Catalana per la Comunicació Científica, Universitat Rovira i Virgili, Universitat de Lleida, Universitat de Vic – Universitat Central de Catalunya and ISGLOBAL. Each partner
A team of researchers from IQCC has been awarded computational time at the Piz Daint supercomputer of the ETH Zurich/CSCS (Switzerland) to explore the molecular and dynamical SARS-CoV-2/hACE2 recognition and inhibition mechanisms. In the framework of the Accel-CoV-2 project, the team will perform extensive accelerated Molecular Dynamics (aMD) simulations to access millisecond motions that can be
Predictability is a key requirement to encompass late-stage C-H functionalization in synthetic routes. However, prediction (and control) of reaction selectivity is usually challenging, especially for complex substrate structures and elusive transformations such as remote C( sp 3 )-H oxidation, as it requires to distinguish a specific C-H bond from many others with similar reactivity. Herein,
Whereas the aromaticity of closo boranes is widely accepted, less is known about the aromaticity of nidoboranes. This work carried out by Prof. Francesc Teixidor, Prof. Clara Viñas, and Dr. Ines Bennour of the Institute of Materials Science of Barcelona (ICMAB-CSIC), Prof. Jordi Poater at the University of Barcelona (previous DiMoCat member) and Sílvia Escayola and
The decay mechanism of S0 ? S1 excited cytosine (Cyt) and the effect of substitution are studied combining jet-cooled spectroscopy (nanosecond resonant two-photon ionization (R2PI) and picosecond lifetime measurements) with CASPT2//CASSCF computations for eight derivatives. For Cyt and five derivatives substituted at N1, C5, and C6, rapid internal conversion sets in at 250–1200 cm–1 above
Steroidal C7beta alcohols and their respective esters have shown significant promise as neuroprotective and anti-inflammatory agents to treat chronic neuronal damage like stroke, brain trauma and cerebral ischemia. Since position C7 is spatially far away from any functional groups that could direct C–H activation, these transformations are not readily possible using modern synthetic organic techniques.
Today the European Research Council announced the grantees of their ERC Advanced Grants, among which featured our Miquel Costas (ICREA Academia) with his “Enantioselective C-H Oxidation Guided by Rational Catalyst Design” project. This five-year project will enable him to continue on his excellent path to understanding in great detail the secrets of C-H oxidation chemistry. Congratulations