Figure 1.

Illustration of molecular dynamic analysis simulation for SPP-Ca. (A) RMSD stability analysis, changes of RMSD of SPPs with simulated time during molecular docking; (B) snapshots of molecular dynamics simulation of SPP-calcium chelate at (0, 20, 50, and 100 ns), the green ball represents Ca²⁺, the gray ball represents carbon atom on amino acid, the blue ball represents nitrogen atom on amino acid, the red ball represents oxygen atom on amino acid, and the white ball represents hydrogen atom on amino acid; (C) molecular dynamic analysis simulation chelation of SPP-Ca complex based on density functional theory calculation in the Materials Studio 6.0 software package at 100 ns.