Last 27th of September, our group member Toni Viayna participated in the global event “European Researchers Night”, which is a public event devoted to bring research closer to the public that is organized in different european cities, including Barcelona. In this case, Toni made a divulgative talk in the Centre Cívic Urgell entitled, “Eines computacionals…
Read MoreOLYMPUS DIGITAL CAMERA Our group member, Elnaz Aledavood has attended the EUROPIN Summer School on Drug Design, that took part in Vienna (Austria) from 15th to 20th of September. In a general way, the program of the event is focused in showing an overview of the main approaches and techniques used in computational drug design,…
Read MoreLast 13th of September, Javier Vázquez succesfully defended his PhD thesis in the Aula Magna of Campus Diagonal of Facultat de Farmàcia i Ciències de l’Alimentació. The title of his presentation was “On the usage of lipophilic descriptors for molecular similarity evaluation”. His PhD thesis has been carried out in the context of a Industrial PhD, in a…
Read MoreWe are pleased to announce that our method of continuous solvation obtained one of the best performances for the calculation of lipophilicity of small molecules in the world blind challenge organized by Drug Design Data Resource (https://drugdesigndata.org). Dr. William Zamora collaborate in the refinement of the IEFPCM-based MST model developed in Barcelona. These results will be presented in a…
Read MoreLast 19th of July, Toni Viayna succesfully defended his PhD thesis in the Sala Les Voltes of Campus Torribera of Facultat de Farmàcia i Ciències de l’Alimentació. The title of his presentation was “Methodological developments in the exploration of bioactive species in drugs: Search of antimalarial agents”.
Read MoreLast 18th of July, Tiziana Ginex and Elnaz Aledavood took part in the XXXV XRQTC (Xarxa de Referència en Química Teòrica i Computacional) Annual Meeting. The first participated with an oral communication entitled “N-Benzyl 4,4-disubstituted piperidines as a potent class of influenza H1N1 virus inhibitors showing a novel mechanism of hemaglutinin fusion peptide interaction” and the second…
Read MoreLast 16th of July, Elnaz Aledavood participated in the II Jornada de Recerca from Departament de Nutrició, Ciències de l’Alimentació i Gastronomia (NCAiG), which is organized by Prof. Javier Luque, among others professors, and took place in Aula 3 from Aulari Sent Sovi in the Campus de l’Alimentació de Torribera. The title of her presentation…
Read MoreLast 9th of July, Toni Viayna participated in the 19th SEQT (Sociedad Española de Química Terapéutica) Meeting, presenting his work entitled “On the bioactive species of azocine-based AChE inhibitors: interplay between activity and tautomerism”. The meeting was held in the Facultad de Farmacia of Universidad del Pais Vasco (UPV/EHU) in the city of Vitoria-Gasteiz from 8th to…
Read MoreWelcome to Marc Aragó, a PhD student form Universitat de Barcelona, that will be visiting us for a month in order to learn some of our computational techniques.
Read MoreElnaz Aledavood, Carolina Estarellas and F. Javier Luque have recently published a work devoted to disclose the regulation mechanism of the AMP-kinase (AMPK) by the direct activator A-769662. The study was published in the Journal of Chemical Information and Modeling (JCIM). The article is entitled “Understanding the mechanism of direct activation of AMP-kinase: Toward a…
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