I recently attended the #EWDD24 European #Workshop in #Drug #Design 2024 in #Siena on behalf of the #Exscalate group of Dompé. We perceive it as an exceedingly prosperous occasion. We had significant success in conveying many key signals to the #scientific #community of drug design based on the insights gained from the Ligate Project. Several examples of which include: a. The progress of High-Performance Computing (#HPC) enables the feasibility of conducting Large-scale #Molecular #Dynamics simulations. A total of 16,442 molecular dynamics simulations have been performed for the BAP workflow, while the PS workflow has already completed over 8 million simulations, each lasting 100 picoseconds. b. It is feasible to get extensive and accurate binding free energy data on a big scale to build an AI Engines. c. One of the advantages of Ligate Project is the ability to apply freshly created models to these trajectories in order to extract information and validate multiple models. We express our gratitude to the organizing committee for hosting a scientifically rigorous workshop including enlightening presentations by distinguished #scientists. This event provided us with the opportunity to establish new connections and initiate potential partnerships for the future. It was a pleasure working with the administrative personnel on both sides.
🌍 Exciting Times at the European #Workshop for Drug Design 2024! Dompé as part of the Ligate Project is thrilled to share highlights from the #EWDD24 held in the beautiful city of Siena, Italy. The conference was a remarkable success, providing a platform for pioneering discussions and collaborative learning within the scientific community. Dr. Akash Deep Biswas (PhD) presented groundbreaking work. We demonstrated the execution of over 16,442 molecular dynamics (MD) simulations, each lasting 250 nanoseconds, and binding free energy (BFE) calculations as part of the BAP Workflow. These simulations provide detailed insights into the behavior of molecules over time, aiding in the design of more effective drugs. Additionally, we completed over 8 million MD simulations, each 100 picoseconds long, and corresponding BFE calculations for the PS Workflow. These shorter simulations still offer valuable data on molecular interactions and are crucial for the rapid evaluation of potential drug candidates. These efforts underline the Ligate Project #commitment to advancing computational drug design, and it was inspiring to see such significant recognition and appreciation from our peers. A heartfelt thank you to the organizers and all participants for making this event so impactful. We are excited to leverage these insights to drive further innovation in drug discovery and development. #EWDD24 #DrugDesign #MDsimulations #BFEcalculations #LIGATE #Innovation #ScientificResearch #Networking #ML #AI #CADD #insilico #simulation
congrats Akash
Professor at Banaras Hindu University
4moCongratulations