This last weekend, the Experimental and Computational teams came together for a calçotada. It was the perfect occasion to bond outside of the lab and share a piece of local culture with our colleagues who didn’t know it. Big thanks to everyone who joined in, and to those who helped make it happen. We’re already looking […]
Read More →Last Thursday, Beste successfully defended her PhD thesis titled “Multiscale modelling of light harvesting, catalysis, and ligand binding in biosystems”, a work that has required years of dedication and hard work. A special thank you to the members of the tribunal, Laura Pérez Benito, Carolina Estarellas, and Carlos Modenutti, for their attendance and valuable contributions […]
Read More →We’re excited to share that Álvaro has just published a new research paper in collaboration with Prof. Rosa Barrio’s team. A big shoutout to Rosa and Jim for leading the project and making this possible. Congrats to everyone involved! You can check the paper here: https://rdcu.be/eaAvl
Read More →Last week, Patricia, Álvaro, and Blanca visited a Chemistry Institute in Girona, where we gave a talk about the type of research we do. We also presented a case study on a protein that has been extensively studied in our group. We hope the students enjoyed the session and, most importantly, that they learned something […]
Read More →Yesterday, the members of the CMD lab gathered once again with our colleagues from the CBDD group for our periodic technical meeting, this time at the Faculty of Pharmacy. The meeting featured a technical session focused on Free Energy (FEP/TI) Alchemical Calculations, where we explored different methodologies and shared insights on their applications. Additionally, researchers […]
Read More →A part of our group had the opportunity to attend the 2nd Reunió de Química Teòrica i Computacional (RQTC), organised by the Catalan Society of Chemistry (SCQ). The event took place on January 27–28 at the IEC, in the center of Barcelona. This meeting was a fantastic opportunity to engage in discussions and share research […]
Read More →We are excited to announce that we just released a new preprint titled “A novel bottom-up approach to find lead-compounds in billion-sized libraries“. In this work we used a hierarchy of computational methods to prospectively identify (and validate experimentally) 19 BRD4 (BD1) binders while throughly exploring the 1% most promising space of the Enamine REAL […]
Read More →Today, our colleague Patricia presented part of her research project during the final Seminar of the year at the Institute of Theoretical and Computational Chemistry (IQTC). Her presentation, titled “Understanding the Role of H-Bonds in the Stability of Molecular Glue-Induced Ternary Complexes”, showcased three examples of systems containing molecular glues. These examples highlighted the potential […]
Read More →At the IQTC Meeting 2024, held on October 30th and 31st, members of our group had the opportunity to present our research posters and engage with fellow researchers and students from the institute. The event allowed us to share our findings, exchange ideas, and broaden our perspectives on topics of interest to the community. It […]
Read More →Last week, the PhD students of our research group organized a fun and collaborative team-building activity to celebrate the traditional “Castañada.” We joined other doctoral researchers from the same field to prepare delicious panellets, a local pastry, and enjoy roasted chestnuts and sweet potatoes, typical of the region. It was a great opportunity to connect […]
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