Observing the spontaneous translocation of cell-penetrating peptides across a lipid bilayer in molecular dynamics simulations is challenging. However, in this study, we have successfully demonstrated the spontaneous translocation of Arg9 …
Our findings demonstrate the occurrence of self-induced translocation of a specific cell-penetrating peptide (CPP) across a model membrane through the utilization of the weighted ensemble (WE) approach. Furthermore, our investigation highlights the …
Translating cargoes like nanoparticles (NP) and macromolecules like DNA and RNA across the model membrane through different cell-penetrating peptides (CPPs) has been the point of research for the last few years. Electroporation is a technique to …
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 …