TY - JOUR
T1 - Stability of the β-structure in prion protein
T2 - A molecular dynamics study based on polarized force field
AU - Xu, Zhijun
AU - Lazim, Raudah
AU - Mei, Ye
AU - Zhang, Dawei
PY - 2012/6/29
Y1 - 2012/6/29
N2 - Conformational changes of the antiparallel β-sheet in normal cellular prion protein (PrP C) 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 PrP C 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.
AB - Conformational changes of the antiparallel β-sheet in normal cellular prion protein (PrP C) 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 PrP C 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.
UR - https://www.scopus.com/pages/publications/84862670162
U2 - 10.1016/j.cplett.2012.05.025
DO - 10.1016/j.cplett.2012.05.025
M3 - 文章
AN - SCOPUS:84862670162
SN - 0009-2614
VL - 539-540
SP - 239
EP - 244
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -