Amber20 is available in the clusters of Minotauro and IQTC. The new realeased pmemd.cuda performs faster than in the older version, but we need to take into account the GPU that we use! In summary, we have in Minotauro the K80, with average performance, but unavailable with 4 GPUs, but with shorter time of pending…
Read MoreThe LLAVOR program (AGAUR), with the support of FEDER, has supported the project focused on the identification of reprofiling studies of phenolic compounds (project 2019LLAV00016), in the search of novel mechanisms of action that prevent the formation of molecular aggregates and fibrils. The project aims to explore the suitability of catechol-containing compounds to disrupt aggregation…
Read MoreLast 12th of February, Javier Vázquez participated in the Cambridge Chemoinformatics Network Meeting, that took place in the Cambridge Crystallographic Data Center (CCDC). Javier explained how hydrophobic molecular descriptors derived form QM methods are key to identify molecules with high potential to be active in the binding site. The title of the presentation was “Improving…
Read MoreLast 29th of January, CBCG group members attended to our traditional “CBDD Group Retreat”. The event was held in our Torribera Campus, in Santa Coloma de Gramenet. In this meeting, the Prof. F. Javier Luque, Prof. Xavier Barril and Prof. Carles Curutchet research teams (CBDD Group) participaed in different activities with the aim of knowing better…
Read MoreToni Viayna has recently participated in the “VI Congrés de Treballs de Recerca-Escola Garbí Pere Vergés” that has been organized by “Fundació Garbí Pere Vergés” that took part in Esplugues del Llobregat. Toni was invited as a researcher and profesor from the Universitat de Barcelona to expose to all the school students a presentation entitled…
Read MoreToni Viayna has appeared in the “UBDivulga” Instagram (@ubdivulga) and Twitter pages (@UBDivulga), within an initiative called “Motor de la Recerca UB”. The project is an idea organized by the “Unitat de Cultura Científica i Innovació (UCC+i)”, that wishes to give visibility to young and senior UB researchers and making more accesible to scientifics to…
Read MoreAntonio Viayna, Salvatore G. Antermite and F. Javier Luque have recently published an article which consists of a physicochemical study examining the interplay between ionization, tautomerism, and conformational preferences in order to interpret the behaviour of enamino ester derivatives of 1H-indole-fused tetrahydroazocines. The study was published in the Journal of Physical Chemistry B and is…
Read MoreFriday 29th of November, the Advisory Board of the project of Maria de Maetzu, came to the UB to attend the meeting in the IQTC. David, Elnaz and Giorgia attended the different talks, in which David presented some results of his thesis inside the project of Maria de Maetzu. At the end of the meeting…
Read MoreWelcome to Giorgia Frumenzio, who comes from the Università degli Studi di Parma and has join the group for a 6-month stay to work in a project dealing with evaluation of human and Daphnia magna RXR endocrine disruption activity by pesticides, within a Erasmus traineeship program.
Read MoreLast 30th of October, Javier Vázquez participated in the XII Jornada de Recerca de la Facultat de Farmàcia i Ciències de l’Alimentació. He shown the work related with his recently finished PhD thesis with a presentation entitled “De los modelos de solvatación continua a los descriptores lipofílicos: aplicaciones en similitud molecular”.
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