Time-resolved insertion of PB1−1 into a POPC bilayer (900-ns MD). حسب Sanaz Sadeh (22813266)

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Verification of predicted structures of peptides using ProSA-web. حسب Sanaz Sadeh (22813266)

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Shows time evolution of the backbone RMSD of five CPP–LSTc complexes over a 100-nanosecond MD simulation. حسب Sanaz Sadeh (22813266)

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Physicochemical and predictive properties of the five selected CPP candidates from influenza A/H1N1. For each peptide, the epitope sequence and source protein are listed together w... حسب Sanaz Sadeh (22813266)

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Radius of gyration (Rg) of each CPP–LSTc complex over a 50-ns MD simulation. حسب Sanaz Sadeh (22813266)

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Structural quality metrics for refined models of the five selected CPPs (GalaxyRefiner results, CASP15 criteria). For each peptide, the top refined model’s evaluation scores are re... حسب Sanaz Sadeh (22813266)

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Helical-wheel diagrams (HeliQuest) of five CPP. حسب Sanaz Sadeh (22813266)

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Time-dependent peptide–membrane interactions for PB1−1 within a POPC bilayer. The numbers of hydrogen bonds, salt bridges, and hydrophobic contacts are shown at 0, 500, and 1000 ns... حسب Sanaz Sadeh (22813266)

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Z-scores from ProSA-web for AlphaFold/GalaxyRefine models of five influenza-derived CPPs. All models exhibit negative Z-scores in the native-structure range (more negatively = bett... حسب Sanaz Sadeh (22813266)

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Trajectory of PB1−1 traversing through the POPC membrane (900-ns MD). حسب Sanaz Sadeh (22813266)

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3D structures predicted under AlphaFold of five CPPs from influenza (all models pLDDT > 90). حسب Sanaz Sadeh (22813266)

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Influenza A (H1N1) genome segments and encoded proteins screened for CPPs. For each RNA segment, the nucleotide length (nt), protein product(s) (name and abbreviation), and NCBI Re... حسب Sanaz Sadeh (22813266)

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HADDOCK score summary for CPP–LSTc-peptide complexes. Lower (more negative) values indicate preferred docking. PB2-1 possesses the best HADDOCK score (−47.2 ± 3.7), while PB1-1 pos... حسب Sanaz Sadeh (22813266)

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AlphaFold-based 3D structure predictions and confidence scores for the selected CPPs. The predicted structural depictions for the selected five CPPs are shown next to confidence va... حسب Sanaz Sadeh (22813266)

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Illustrates root-mean-square fluctuations (RMSF) of CPP–LSTc complex’s Cα atoms from the molecular dynamics simulation. حسب Sanaz Sadeh (22813266)

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Illustrates the hydrogen-bond count between PB1−1 and the POPC membrane throughout a 1000-ns MD simulation. حسب Sanaz Sadeh (22813266)

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Key contacts between CPPs and sialic acid (LSTc). This table reports, for each peptide, the contacting residues and their distances to sialic acid, resolved by interaction type (co... حسب Sanaz Sadeh (22813266)

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Cellular localization profiles predicted by TMHMM for the five selected influenza-derived CPPs. حسب Sanaz Sadeh (22813266)

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Represents the RMSD plot of PB1−1 peptide backbone, i.e., of its C α-atoms, during a 1000-nanosecond molecular dynamics trajectory. حسب Sanaz Sadeh (22813266)

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Represents HADDOCK 2D interaction maps of five CPP–LSTc complexes. حسب Sanaz Sadeh (22813266)

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