Fig. 5 | Nature Communications

Fig. 5

From: Structural basis for endotoxin neutralisation and anti-inflammatory activity of thrombin-derived C-terminal peptides

Fig. 5

Molecular dynamics (MD) simulations of thrombin C-terminal peptides with lipid A aggregates. a All-atom (AA) MD simulations of HVF18 and VFR12 showing side chains of hydrophilic (blue) and hydrophobic (yellow) residues in contact with the headgroup and lipid A acyl tail. b HVF18 and VFR12 NMR structures highlighting the side chain residue contact differences with the LPS head group and acyl chain obtained from coarse grained (CG) molecular dynamics simulations

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