Aggregation and Structural Evolution in Binary Co-Assembly
Graphical abstract
Summary
Explicit-solvent dynamics, aggregation snapshots and structural metrics trace a binary system from dispersion to co-aggregation. 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. It also supports focused comparison across the disclosed computational results.
Computational results
Results and discussions
Figure 2. Analysis of the structure and interactions of tartaric acid and nitric acid in the 100 ns molecular dynamics (MD) simulation process. (A) Systemic RMSD as a whole changes over time; (B) System rotational radius changes overtime; (Rg) System radius varies over time. (C) Representative atomic pairs have a radial direction distribution function g (r); (D) The number of hydrogen bonds in the system changes 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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