Primary lipid vesicle fusion events: Pathways, forces, energetics (B02)

脂质囊泡和膜的融合是一种基本的细胞内和细胞间转运机制，由融合蛋白的复杂机制介导、控制和触发。通过原子模拟，我们将计算自由能分布沿着在过去的资助期间确定的融合途径，特别侧重于半融合和随后的孔扩张步骤。为了从结构上解释实验确定的融合动力学，我们将进一步使用广义Helfrich模型来解开哪些部分的孔决定所涉及的拓扑变化的能量学和动力学。

Fusion of lipid vesicles and membranes is a fundamental intra- and intercellular transport mechanism, mediated, controlled, and triggered by a complex machinery of fusion proteins. By atomistic simulations, we will calculate the free energy profiles along the fusion pathways determined during the past funding period, with a particular focus on the hemifusion and subsequent pore expansion steps. To structurally interpret the experimentally determined fusion kinetics, we will further use a generalized Helfrich model to disentangle which parts of the pore dictate the energetics and kinetics of the involved topological changes.