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. 2023 Jul 25;13:12003. doi: 10.1038/s41598-023-38588-7

Figure 4.

Figure 4

Comparison of molecular dynamics between INF2 wild-type and variants by Root-mean square deviation (RMSD) plots. RMSD values (nm) are plotted over the 500 ns (ns) MD simulations assuming an aqueous solution. A pair-wise comparison of the trajectories between the wild-type INF2 and variants discloses that the disease-causing variants have distinct flexibility of the DID-DAD autoinhibitory complex compared to the wild-type INF2 (WT). The RMSD of the WT increases over the initial 50 to 100 ns up to 0.5 nm and reaches a plateau till the end of simulation time period 500 ns. At the steady state, G73D variant has higher molecular dynamics, while L69P shows a minimal-change comparable to the WT. In contrast, the other three variants (T161N, R218W and E220K) display subtle decrease in RMSD than the WT.