From lipid to life: using simulations to connect molecular structure and membrane function

Over the past decade, creating artificial life has evolved from a subject of science fiction novels to one of the major challenges in synthetic biology of the 21st century. Within the “Building a Synthetic Cell” (BaSyC) project, we aim to achieve this ambitious goal on the level of the smallest structural entity of life – the cell. Designing an autonomous, self-reproducing synthetic cell requires the seamless integration of a multitude of biochemical components into complex cellular machineries. A vital aspect of this pursuit lies in the design of a minimal, yet functional membrane, which necessitates a fundamental understanding of the structure-function relationships at the molecular and cellular level. Employing coarse-grained (CG) molecular dynamics (MD) simulations, this thesis complements experimental efforts and advances our current understanding of biomembranes and their functional role in essential cellular processes. From the molecular origins of competitive growth in protocell membranes to the dynamic self-organization of lipids and proteins in modern cellular membranes and the active modulation of cellular functions through membrane shape changes; this work demonstrates that cellular functionality and even evolution can arise on all scales of membrane complexity originating from simple physical principles on the molecular level. Understanding these principles will allow future researchers to engineer a truly minimal membrane from the bottom up and pave the way for future advancements in synthetic biology and biotechnology.