In this seminar, I will describe the state-of-the-art of molecular simulations of biological systems and I will present recent results from my lab showing how they have provided precise and unexpected insights into key cellular processes involving lipid membranes, including vesicular trafficking1, endocytosis2 and lipid droplet biogenesis3. I will highlight how recent developments4 have allowed to establish meaningful direct correlations between experimental observations and computational results, and I will discuss our efforts to develop next generation coarse-grain force fields using machine learning and biophysical experiments to address important remaining key challenges in molecular simulations of biological interfaces.
1. Vanni et al., Nat Comm (2014); Magdeleine et al., eLife (2016); Pinot et al. BioRxiv (2019)
2. Pinot et al., Science (2014)
3. M'Barek et al., Dev Cell (2017); Zoni et al., BioRxiv (2019)
4. Bacle et al., Biophys J (2017); Campomanes et al., Comm Chem (2019)