Molecular dynamics simulations of lectin domain of FimH and immunoinformatics for the design of potential vaccine candidates

@article{Singaravelu2014MolecularDS,
  title={Molecular dynamics simulations of lectin domain of FimH and immunoinformatics for the design of potential vaccine candidates},
  author={Muthukumar Singaravelu and Anitha Selvan and Sharmila Anishetty},
  journal={Computational biology and chemistry},
  year={2014},
  volume={52},
  pages={
          18-24
        }
}
Adhesion of uropathogenic E. coli (UPEC) to uroepithelial cell receptors is facilitated through the lectin domain of FimH adhesin. In the current study, Molecular Dynamics (MD) simulations were performed for the lectin domain of FimH from UPEC J96. The high affinity state lectin domain was found to be stable and rigid during the simulations. Further, based on conserved subsequences around one of the disulfide forming cysteines, two sequence motifs were designed. An immunoinformatics approach… CONTINUE READING
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