Multi-Complex Condition Comparison with Unified Structural, Dynamic, and Energy Review
Graphical abstract
Summary
Multiple complexes are compared under matched preparation, sampling and analysis to separate robust trends from system-specific differences. The graphical abstract integrates interface poses, dynamic changes and local contributions across the complex states. The results establish clear priorities for representative models and key interface regions. The result-focused presentation supports efficient review of the main evidence and research priorities.
Computational results
Analysis of the binding mode
This figure presents the principal structures and trends in “Analysis of the binding mode” and connects them to the case-level ranking and result interpretation.
This figure presents the principal structures and trends in “Analysis of the binding mode” and connects them to the case-level ranking and result interpretation.
This figure presents the principal structures and trends in “Analysis of the binding mode” and connects them to the case-level ranking and result interpretation.
Scroll horizontally when the table is wider than the page
| System | hydrophobic_interactions | hydrogen_bonds |
|---|---|---|
| Target B_Licoricesa | ASP-292,LEU-295,PHE-161 | GLY-159,LYS-276,ASP-292,GLY-157,GLU-278,LYS-163,GLU-234 |
| Target A_Licoricesa | ALA-2248,TRP-2239,ILE-2163 | ASP-2357,GLY-2238,VAL-2240,GLU-2190,THR-2245 |
| Target C_Licoricesa | THR-856,TRP-780,ILE-932 | SER-774,ASP-810,SER-773,ASP-933,LYS-802,ASN-853,TYR-836 |
This table consolidates the key comparisons in “Analysis of the binding mode”, making differences across conditions and candidates directly reviewable.
Full case PDF
Complete results, high-resolution figures and analysis are provided in the client PDF. Add our service account on WeChat and send HS-CASE-0016 to request it.