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Title: Stability of the β-structure in prion protein : a molecular dynamics study based on polarized force field
Authors: Mei, Ye
Zhang, Dawei
Xu, Zhijun
Lazim, Raudah
Issue Date: 2012
Source: Xu, Z., Lazim, R., Mei, Y., & Zhang, D. (2012). Stability of the β-structure in prion protein: A molecular dynamics study based on polarized force field. Chemical Physics Letters, 539-540, 239-244.
Series/Report no.: Chemical physics letters
Abstract: Conformational changes of the antiparallel β-sheet in normal cellular prion protein (PrPC) of rat, bovine, and human are investigated by molecular dynamics simulations in both neutral and acidic environment. Using a recently developed simulation method based on an on-the-fly polarized protein-specific charge (PPC) update scheme during the simulation process, we evaluate and compare the cross-species performances of the β-sheet during the early stage transition from the PrPC to its mutant configuration. Through this study, we observe the growth of the β-sheet structure in all species studied with the extent of elongation in β-sheet being different across the three species.
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2012.05.025
Rights: © 2012 Elsevier B.V.
Fulltext Permission: none
Fulltext Availability: No Fulltext
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