Unravelling prion diseases using molecular dynamics simulations

Mohd Shahir Shamsir, Zeti Azura Mohamed Hussein, Johan Sharif

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Human prion diseases such as Creutzfeldt-Jakob disease are neurodegenerative diseases and present as infectious, sporadic and genetic disorders. Association of bovine spongiform encephalopathy (BSE) or 'mad cow disease' with human variant Creutzfeldt - Jakob disease (vCJD) have increased the attention on these diseases. Here we review and summarizes the use of molecular dynamics simulation to investigate the possible conformational transformation pathways of the prion protein (PrP) from its normal isoforms (PrPc) to a diseased scrapie isoforms (PrPsc). The review showed that although molecular dynamics simulations have been used in a variety of ways using various conditions such as pH, temperatures with diverse starting structures, the results showed consensus only on the creation of β-sheets within the flexible N terminal, which is one possible characteristic of the PrPC to PrPC conversion. There is also a trend showing a research refocus from the flexible N terminal segment to the C terminal globular domain especially on second a-helix (H2), a segment linked to a cluster of point mutations.

Original languageEnglish
Title of host publicationProceedings - 2nd Asia International Conference on Modelling and Simulation, AMS 2008
Pages895-900
Number of pages6
DOIs
Publication statusPublished - 2008
Event2nd Asia International Conference on Modelling and Simulation, AMS 2008 - Kuala Lumpur
Duration: 13 May 200815 May 2008

Other

Other2nd Asia International Conference on Modelling and Simulation, AMS 2008
CityKuala Lumpur
Period13/5/0815/5/08

Fingerprint

Molecular Dynamics Simulation
Molecular dynamics
Computer simulation
Neurodegenerative diseases
Helix
Prions
Disorder
Pathway
Mutation
Protein
Temperature
Human
Review

ASJC Scopus subject areas

  • Computer Science Applications
  • Software
  • Modelling and Simulation

Cite this

Shamsir, M. S., Mohamed Hussein, Z. A., & Sharif, J. (2008). Unravelling prion diseases using molecular dynamics simulations. In Proceedings - 2nd Asia International Conference on Modelling and Simulation, AMS 2008 (pp. 895-900). [4530594] https://doi.org/10.1109/AMS.2008.31

Unravelling prion diseases using molecular dynamics simulations. / Shamsir, Mohd Shahir; Mohamed Hussein, Zeti Azura; Sharif, Johan.

Proceedings - 2nd Asia International Conference on Modelling and Simulation, AMS 2008. 2008. p. 895-900 4530594.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Shamsir, MS, Mohamed Hussein, ZA & Sharif, J 2008, Unravelling prion diseases using molecular dynamics simulations. in Proceedings - 2nd Asia International Conference on Modelling and Simulation, AMS 2008., 4530594, pp. 895-900, 2nd Asia International Conference on Modelling and Simulation, AMS 2008, Kuala Lumpur, 13/5/08. https://doi.org/10.1109/AMS.2008.31
Shamsir MS, Mohamed Hussein ZA, Sharif J. Unravelling prion diseases using molecular dynamics simulations. In Proceedings - 2nd Asia International Conference on Modelling and Simulation, AMS 2008. 2008. p. 895-900. 4530594 https://doi.org/10.1109/AMS.2008.31
Shamsir, Mohd Shahir ; Mohamed Hussein, Zeti Azura ; Sharif, Johan. / Unravelling prion diseases using molecular dynamics simulations. Proceedings - 2nd Asia International Conference on Modelling and Simulation, AMS 2008. 2008. pp. 895-900
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