We report spontaneous translocation of a single cell-penetrating peptide (CPP) across a model membrane using the weighted ensemble (WE) method within the molecular dynamics (MD) simulations approach. Furthermore, we show that a water pore plays a …
It is difficult to observe a spontaneous translocation of cell-penetrating peptides(CPPs) within a short time scale (e.g., a few hundred ns) in all-atom molecular dynamics(MD) simulations because the time required for the translocation of usual CPPs …
In this study, we report a single Arg9(R9) peptide translocation across a DOPC/DOPG(4:1) model membrane within an order of a few tens ns scale by using the weighted ensemble(WE) method. We identify how water molecules play a role during the …
A spontaneous translocation of cell-penetrating peptides(CPPs) in all-atom molecular dynamics(MD) simulations is not expected within a short time scale (e.g., a few hundred ns) because it is believed that the time required for the translocation of …
Cell-penetrating peptides (CPPs) have been widely used for drug-delivery agents; however, it has not been fully understood how they translocate across cell membranes. The Weighted Ensemble (WE) method, one of the most powerful and flexible path …
Cell penetrating peptides (CPPs) have been widely used for drug-delivery agents, however, it has not been fully understood how they translocate across cell membranes. The Weighted Ensemble (WE) method, one of powerful and flexible path sampling …
Cell penetrating peptides (CPPs) have been widely used for drug-delivery agents, however, it has not been fully understood how they translocate across cell membranes. The Weighted Ensemble (WE) method, one of powerful and flexible path sampling …
The transport mechanism of cell-penetrating peptides (CPPs) has not been fully understood and there seems no general rule to design more efficient CPPs. Recent experimental results show that a polyproline-containing arginine-rich peptide efficiently …
It has been known that the uptake mechanisms of cell-penetrating peptides (CPPs) depend on the experimental conditions such as the concentration of peptides, lipid composition, and temperature. In this study, we investigate the temperature dependence …
Secondary active transporters, such as those that adopt the leucine-transporter fold, are found in all domains of life, and they have the unique capability of harnessing the energy stored in ion gradients to accumulate small molecules essential for …