Molecular dynamics simulations of lipid systems: from membrane pore formation to micellar structure refinement Seminar

Molecular dynamics (MD) simulations are capable of providing atomic details and thermodynamic driving forces of soft matter systems, and they hence complement experimental approaches. The talk will start with an overview over simulations of lipid systems carried out in our group, and subsequently focus on two recent lines of research. First, we have developed a reaction coordinate for pore formation in lipid membranes, which helped us to clarity the determinants for possible metastability of transmembrane pores; second, we have derive atomic models of detergent micelles using SAXS-guided MD simulations, addressing whether detergent micelles represent a close lipid membrane mimic for membrane protein solubilization.