Last month, I had the amazing opportunity to return not only to Barcelona but more specifically my hometown neighbourhood, where I attended the EuroQSAR 2024 conference.
The event covered a wide range of topics within the Drug Discovery field, including advancements in AI and machine learning for QSAR modelling, 3D-QSAR techniques, molecular dynamics simulations, and cheminformatics integration. The conference also explored emerging technologies like multi-omics integration, ligand-based virtual screening, and the ethical implications of AI in drug discovery, alongside workshops and discussions on practical applications, data transparency, and interdisciplinary collaboration. During that week, I had the opportunity to present my research to my peers in a poster session, where I received very interesting feedback from colleagues and members of my former research group who were also attending the event. Of course, no conference would be complete without a gala dinner, and we were taken all the way up to Tibidabo mountain, to the Observatori Fabra. We enjoyed a lovely dinner with the best possible view of Barcelona, followed by a guided visit to the observatory. To culminate the night, we had the chance to observe Saturn through the 120-year-old telescope and take in a 360-degree view of the city as we walked around the dome. I felt extremely lucky to be back home and enjoy my city while also enjoying the best science.
0 Comments
Hi everyone! It's time for my ALLODD blogpost :) This past July and August, I had the exciting opportunity to work at Forschungszentrum Jülich (FZJ) as part of my secondment with ALLODD. During my time there, I focused on QM/MM simulations of the glycine receptor to better characterise cation-pi interactions, a key element in understanding receptor behaviour and function. The experience was immensely enriching — both scientifically and personally. The team at FZJ was welcoming and collaborative, creating an atmosphere conducive to deep exploration of computational methods. Especially, my interactions with Davide Mandelli and Emiliano Ippoliti were and continue to be extremely fruitful. The site itself is impressive, blending cutting-edge technology with beautiful surroundings, making it an ideal place for research.
An important focus of my work was to implement dispersion corrections in the simulations. Dispersion forces play a crucial role in accurately describing cation-pi interactions, and incorporating these corrections is vital for achieving realistic and reliable results. However, as any QM/MM practitioner knows, these simulations come with a trade-off: they are computationally expensive and slow, giving the speeds of several ps/day on modern computational clusters. This is especially true when trying to achieve the level of precision necessary for complex biological systems like the glycine receptor. Despite the challenges, the secondment was a fantastic opportunity to refine my skills and contribute to a deeper understanding of molecular interactions. We still continue this endeavour and hope for important results coming from it. |