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ASP178ASNprion mutation causing transmissible spongiform encephalopathy under in-silico assessment using molecular dynamics simulation tool

Transmissible spongiform encephalopathy’s caused by infectious agents is characterized as genetic or sporadic disorder. ASP178ASN (D178N) mutation as a genetic factor is well documented. The computational method was employed to look into the changes at atomic level, where disease associated prediction was followed by 50 nano second (ns) simulation under GROMOS96 43a1 force field at 300 K temperature. All the four servers used in this study predicted the D178N mutation to be highly deleterious. The simulations showed a considerable change in β-Sheet leading to change in intermolecular interactions and conformational rearrangements. These factors possibly contribute to pathogenic nature of D178N mutant prion.

Author(s): Jing Pan, Wei Dong, Xue-jun Li, Ze-bo Zhang, Wei Wang