A molecular dynamics study of loop fluctuation in human papillomavirus type 16 virus-like particles: A possible indicator of immunogenicity

Harshad Joshi, Srinath Cheluvaraja, Endre Somogyi, Darron R. Brown, Peter Ortoleva

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

Abstract

Immunogenicity varies between the human papillomavirus (HPV) L1 monomer assemblies of various sizes (e.g., monomers, pentamers or whole capsids). The hypothesis that this can be attributed to the intensity of fluctuations of important loops containing neutralizing epitopes for the various assemblies is proposed for HPV L1 assemblies. Molecular dynamics simulations were utilized to begin testing this hypothesis. Fluctuations of loops that contain critical neutralizing epitopes (especially FG loop) were quantified via root-mean-square fluctuation and features in the frequency spectrum of dynamic changes in loop conformation. If this fluctuation-immunogenicity hypothesis is a universal aspect of immunogenicity (i.e., immune system recognition of an epitope within a loop is more reliable when it is presented via a more stable delivery structure), then fluctuation measures can serve as one predictor of immunogenicity as part of a computer-aided vaccine design strategy.

Original languageEnglish (US)
Pages (from-to)9423-9430
Number of pages8
JournalVaccine
Volume29
Issue number51
DOIs
StatePublished - Nov 28 2011

Keywords

  • Computer-aided vaccine design
  • Epitope
  • FG loop
  • Human papillomavirus
  • Immunogenicity
  • Molecular dynamics
  • Vaccine
  • VLP

ASJC Scopus subject areas

  • Immunology and Microbiology(all)
  • Infectious Diseases
  • Public Health, Environmental and Occupational Health
  • veterinary(all)
  • Molecular Medicine

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