Spontaneous translocation of cell-penetrating peptides using the weighted ensemble method within molecular dynamics simulations


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 significance of both the presence of a water pore and the angle of tilt of the peptide in facilitating translocation. Based on our results, we suggest that the WE method is highly efficient in detecting infrequent events in molecular dynamics simulations, and it has the potential to enhance our understanding of the transport mechanisms of various CPPs.

International Conference on Biological Physics(ICBP2023) (08/14-08/18, Seoul)