Replica Exchange MD Nnvestigation of the Conformational Space of Prion Proteins


  • Peicho Petkov University of Sofia "St. Kliment Ohridski"
  • Elena Lilkova University of Sofia "St. Kliment Ohridski"
  • Damyan Grancharov* University of Sofia "St. Kliment Ohridski"
  • Nevena Ilieva Institute for Nuclear Research and Nuclear Energy, Bulgarian Academy of Sciences
  • Leandar Litov University of Sofia "St. Kliment Ohridski"



Prion proteins are found on the surface of nerve cells. Their function
is not fully understood yet, but they are related to the etiology of certain
rare deseases, like CJD, GSS, Kuru, FFI etc [1]. Prions exist in a native
(PrP) and in a highly infective pathological form (PrPSc – scrapie form).
PrPSc proteins can transform native prions into scrapie forms, aggregate
and thus lead to cellular death. Experimental insights on the scrapie form
suggest a higher п¬Ѓbrilar beta-structure content, in contrast to the mostly
globular alpha-helical native form [2]. However, the 3D structure of PrPSc
is still unknown.
The present study aims at identification of scrapie form candidates,
investigating the prion conformational space by means of replica exchange
molecular dynamics. Thus, a conformation of a chicken prion protein is
constructed with beta-structure content in agreement with the experimental






Conference Contributions