Insight of Transmembrane Processes of Self-Assembling Nanotubes Based on a Cyclic Peptide Using Coarse Grained Molecular Dynamics Simulation

摘要: Transmembrane self-assembling cyclic peptide (SCP) nanotubes are promising candidates for delivering specific molecules through cell membranes. The detailed mechanisms behind the transmembrane processes, as well stabilization factors of structures, difficult to elucidate experiments. In this study, effects sequence and oligomeric state on capabilities SCP perturbation embedded acting membrane were investigated based coarse grained molecular dynamics simulation. simulation results reveal that hydrophilic oligomers result in elevation energy barrier while oligomerization hydrophobic SCPs causes reduction barrier, further leading insertion. Once embedded, properties such density, thickness, ordering lateral mobility adjusted along radial direction. This study provides insight into transmembrane...