Figure 7.

Molecular dynamic studies show that surfactin (SU) is able to form intermolecular complexes with chitin (I) and β-glucan (II). (A) Exemplary snapshots of the molecular dynamics runs; the atoms forming most stable close intermolecular contacts (<4 Å) are indicated by transparent spheres (green for the saccharide, yellow for SU). Color coding for atoms: cyan—carbon, blue—nitrogen, red—oxygen, while hydrogen atoms are not shown for clarity. Hydrogen bonds present in the snapshots are indicated by dotted lines. (B) Time evolution of distance between centers of mass of SU and the saccharide in three separate simulation runs. (C) Map of interatomic contacts between SU and the saccharide—the pixel color indicates the fraction of simulation time during which a particular interatomic contact existed.