Coarse-Grained Simulations: Fundamentals and Applications

This lecture introduces coarse-grained simulations as an alternative to Quantum Mechanics or Molecular Dynamics for large systems. It explains the advantages of coarse-grained simulations, the hierarchy of simulation models, and the challenges of multiscale simulations. The lecture covers the characteristics of single-scale simulations, simulation techniques relevant to brain modeling, and the concept of multiscaling. It delves into the process of coarse-graining atoms and molecules, focusing on lipid membranes and DPD simulations. The lecture also discusses the DPD algorithm, including forces, integration, and choosing interaction parameters. Additionally, it explores the equivalence between Flory-Huggins theory and DPD simulations for polymeric fluid mixtures.