#38 · Structural bio & protein design

Simulations link membrane composition and pore growth to nanocarrier transport

The three preprints apply simulation across molecular and mesoscale levels to transport outcomes for membranes and extracellular matrices. Microsecond all-atom MD of red blood cell membrane models indicates that lipid-type asymmetry alone reproduces key plasma membrane physical properties, without requiring large phospholipid-number asymmetry. Coarse-grained simulations of lipid vesicles indicate that nanocarrier release requires pores to grow beyond particle size, with distributed activity enabling escape. A multiscale CpHMD and coarse-grained framework reports that 1% PEG raises LNP diffusivity about eightfold in hyaluronic acid ECM networks. The shared element is coupling of length scales to link molecular detail to transport. What is new is quantitative treatment of pore expansion and PEG-dependent diffusion as controls on carrier fate; the items do not establish that these mechanisms generalize beyond the systems modeled.