Dynamic Evolution of Two-Component Small-Molecule Self-Assembly
Graphical abstract
Summary
A finite trajectory from one two-component system follows aggregation from the sampled initial configuration. 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 compounds B and A in the 100 ns molecular dynamics (MD) simulation. (A) the system's overall RMSD changes over time; (B) the rotational radius of the system changes over Time; (C) the radial direction of the representative atomic pair distribution function g (r); (D) the number of hydrogen bonds (HBonds) π-π functions in the system change over time. (E) the short-range van der Waals, SR) and the Coulomb, SR (static) interactions 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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