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. 2026 Aug 26;17:1844013. doi: 10.3389/fphar.2026.1844013

FIGURE 5.

Panel A shows a line graph of RMSD over time for five HSP90AA1-ligand complexes. Panel B displays radius of gyration over time for the same complexes. Panel C shows SASA versus time. Panel D presents hydrogen bond numbers as a stacked bar chart across time. Panel E illustrates RMSF versus residue for three complexes. Panel F shows RMSF versus residue for two complexes. Each plot uses distinct colors to represent different ligands according to the legends.

Molecular dynamics simulation trajectory plot of protein-ligand complexes during 100ns MD simulation. (A) The RMSD plot illustrated the dynamic of protein during a simulation period lasting 100 ns? (B) Radius of gyration value (Rg). (C) Solvent accessible surface area (SASA). (D) Hydrogen bonds. (E) RMSF visualisation of Trastuzumab-HSP90AA1 complex, Lapatinib-HSP90AA1 complex, and Neratinib-HSP90AA1 complex. (F) RMSF visualisation of Tucatinib-HSP90AA1 complex and Tanespimycin-HSP90AA1 complex.