Peptide Self-Assembly and Aggregation Dynamics
Graphical abstract
Summary
Explicit-solvent trajectories follow the peptide system from dispersed contacts to aggregated conformations, with complementary structural metrics describing the main assembly states. The graphical abstract links aggregation snapshots, structural metrics and conformational distributions across the assembly process. The combined results clarify aggregation paths, key contacts and representative states. The result-focused presentation supports efficient review of the main evidence and research priorities.
Computational results
Results and discussions
Figure 2. The chain sequence A results from the analysis of structures and interactions in the 100 ns molecular dynamics (MD) simulation process. (A) systemic RMSD as a whole changes over time; (B) system rotational radius changes overtime; (C) representative atomic pairs have a radial direction distribution function g (r); (D) hydrogen bonds (HBonds)ππ interactionsπππ ionic interactions and the number of salt bridges in the system change over time. (E) short-range van der Waals, SR) and static electrical Coulomb, SR interactions change overtime. (F) system solvents and surface area (SASA) can change with time.
This figure presents the principal structures and trends in “Results and discussions” and connects them to the case-level ranking and result interpretation.
Full case PDF
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