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Fig. 5 | Parasites & Vectors

Fig. 5

From: An immunoinformatic approach driven by experimental proteomics: in silico design of a subunit candidate vaccine targeting secretory proteins of Leishmania donovani amastigotes

Fig. 5

Molecular dynamics simulation of docked complex. For a time duration of 10 ns, plots of the radius of gyration (Rg) (a), hydrogen bond (b), RMSD of the backbone atoms fitted to complex (green) and ligand-free receptor (black), with respect to initial structure (c), and RMSF for side-chain atoms fitted to complex (green) and ligand-free receptor (black) with respect to initial structure of TLR4 ECD (627 aa; divided into three domains of leucine rich repeats or LRR) (d). Receptor positions interacting with vaccine (final frame) are represented with red circles

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Parasites & Vectors

ISSN: 1756-3305

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