Repository Collection: null https://scholar.dgist.ac.kr/handle/20.500.11750/13677 2026-04-04T14:43:28Z 2026-04-04T14:43:28Z Translocation of cell-penetrating peptides using the weighted ensemble method within molecular dynamics simulations approach Choe, Seungho https://scholar.dgist.ac.kr/handle/20.500.11750/46199 2025-10-20T14:40:11Z 2023-02-20T15:00:00Z Title: Translocation of cell-penetrating peptides using the weighted ensemble method within molecular dynamics simulations approach Author(s): Choe, Seungho Abstract: 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 crucial role in translocating the peptide and a tilt angle of the peptide also affects the translocation. Last, using umbrella sampling, we obtain the potential of mean force (PMF) along the translocation path and show that a single CPP's translocation is energetically unfavorable. 2023-02-20T15:00:00Z