Figure 6

Chemical structure of DMDP bound to MgCl₂. The DMADP structure in the water at 313 K (40 °C) was simulated for 10 ns using the Amber software. One of the models showing attractive interaction of H7 and O3 with atom distance 2.2 Å was selected. Two Mn²⁺ bound to one DMADP molecule. Three negative charges of DMADP were stoichiometrically neutralized by 2 Mn²⁺, and one excess positive charge of Mn²⁺ was antagonized by one negative chloride ion. The atom labels were by the Amber program (AMBER 2016, Case et al. 2016²¹, https://ambermd.org/index.php).