Online presentations: https://bigbluebutton2.ens-lyon.fr/b/pau-11g-2gi-pdi

By expanding the boundaries of time and length scales beyond atomistic models, the development of coarse-grained (CG) models has emerged as a vibrant area of research with far-reaching implications for both academia and industry. This workshop aims to bring together active researchers in this field, serving as a catalyst for sharing insights, innovative methodologies, and solutions to overcome scientific and technical obstacles that lie ahead. 

Spanning a diverse range of disciplines, from the intricacies of biology and biophysics [1–3] to the practical applications in (bio)molecular design [4], this workshop covers a broad spectrum of subjects with special emphasis for coarse-grained models to study conformational dynamics, macromolecular machines and assemblies, in particular proteins, nucleic acids and their interactions with other biomolecules. We will revisit the state of art of CG models that intricately capture the chemical nature of the molecules, employing both top-down [5] and bottom-up approaches [6,7]. Notably, CG force-fields such as MARTINI [8,9], SPICA [10,11]  and SIRAH [12,13] are crafted through a top-down methodology using experimental data, while more systematic bottom-up approaches as UNRES [14], force-matching and iterative Boltzmann Inversion [6,7], are designed from atomistic high-resolution models. In addition, we present the most recent developments on structure-[15,16] and knowledge-based statistical based CG models [17,18], with a dedicated session to newly crafted AI-based approaches for CG modeling [19,20]. We will gather many of the main CG developers world-wide to discuss crucial methodological aspects, enabling us to identify the strengths and weaknesses of different approaches. Fundamental questions will be explored, including the comparative merits of more traditional CG approaches and the potential benefits of incorporating or even replacing them for new AI-based strategies. Our collective inquiry will strive to enhance the transferability of CG models, encompassing aspects such as chemistry, temperature, and pressure, while also seeking to refine the definition of coarse-graining.

Our vision extends beyond fundamental research, as we intend to explore the applicability of CG models in the industry, in particular in the field drug, protein and delivery design [4,21,22]. Additionally, we will delve into the exciting prospects of mesoscopic simulation methods, with a focus on the time and length scales, system description, and properties that are uniquely accessible through such approaches, including applications to crowded complex bio- chemical environments. By participating in this workshop, researchers will gain invaluable insights into the latest advancements within coarse-grained simulations. Collaboration and networking opportunities will abound, facilitating cross-disciplinary interactions and fostering the potential for groundbreaking discoveries. Let us embark on this journey together, pushing the boundaries of coarse-grained modeling and shaping the future of this vital research domain.