Stability of the β-structure in prion protein : a molecular dynamics study based on polarized force field
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-specif...
| Main Authors: | , , , |
|---|---|
| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2013
|
| Online Access: | https://hdl.handle.net/10356/97399 http://hdl.handle.net/10220/10796 |
| _version_ | 1826129033273802752 |
|---|---|
| author | Mei, Ye Zhang, Dawei Xu, Zhijun Lazim, Raudah |
| author2 | School of Physical and Mathematical Sciences |
| author_facet | School of Physical and Mathematical Sciences Mei, Ye Zhang, Dawei Xu, Zhijun Lazim, Raudah |
| author_sort | Mei, Ye |
| collection | NTU |
| description | 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. |
| first_indexed | 2024-10-01T07:34:08Z |
| format | Journal Article |
| id | ntu-10356/97399 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T07:34:08Z |
| publishDate | 2013 |
| record_format | dspace |
| spelling | ntu-10356/973992020-03-07T12:34:43Z Stability of the β-structure in prion protein : a molecular dynamics study based on polarized force field Mei, Ye Zhang, Dawei Xu, Zhijun Lazim, Raudah School of Physical and Mathematical Sciences 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. 2013-06-27T04:43:23Z 2019-12-06T19:42:13Z 2013-06-27T04:43:23Z 2019-12-06T19:42:13Z 2012 2012 Journal Article 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. 0009-2614 https://hdl.handle.net/10356/97399 http://hdl.handle.net/10220/10796 10.1016/j.cplett.2012.05.025 en Chemical physics letters © 2012 Elsevier B.V. |
| spellingShingle | Mei, Ye Zhang, Dawei Xu, Zhijun Lazim, Raudah Stability of the β-structure in prion protein : a molecular dynamics study based on polarized force field |
| title | Stability of the β-structure in prion protein : a molecular dynamics study based on polarized force field |
| title_full | Stability of the β-structure in prion protein : a molecular dynamics study based on polarized force field |
| title_fullStr | Stability of the β-structure in prion protein : a molecular dynamics study based on polarized force field |
| title_full_unstemmed | Stability of the β-structure in prion protein : a molecular dynamics study based on polarized force field |
| title_short | Stability of the β-structure in prion protein : a molecular dynamics study based on polarized force field |
| title_sort | stability of the β structure in prion protein a molecular dynamics study based on polarized force field |
| url | https://hdl.handle.net/10356/97399 http://hdl.handle.net/10220/10796 |
| work_keys_str_mv | AT meiye stabilityofthebstructureinprionproteinamoleculardynamicsstudybasedonpolarizedforcefield AT zhangdawei stabilityofthebstructureinprionproteinamoleculardynamicsstudybasedonpolarizedforcefield AT xuzhijun stabilityofthebstructureinprionproteinamoleculardynamicsstudybasedonpolarizedforcefield AT lazimraudah stabilityofthebstructureinprionproteinamoleculardynamicsstudybasedonpolarizedforcefield |