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- W763673977 abstract "We have used coarse-grained (CG) and united atom (UA) molecular dynamics simulations to explore the mechanisms of protein orientational transition of a model peptide (Aβ42) in a phosphatidylcholine/cholesterol (PC/CHO) lipid bilayer. We started with an inserted state of Aβ42 containing a folded (I) or unfolded (II) K28-A42 lipid insertion domain (LID), which was stabilized by the K28-snorkeling and A42-anchoring to the PC polar groups in the lipid bilayer. After a UA-to-CG transformation and a 1000 ns-CG simulation for enhancing the sampling of protein orientations, we discovered two transitions: I-to-“deep inserted” state with disrupted K28-snorkeling and II-to-“deep surface” state with disrupted A42-anchoring. The new states remained stable after a CG-to-UA transformation and a 200 ns-UA simulation relaxation. Significant changes in the cholesterol-binding domain of Aβ42 and protein-induced membrane disruptions were evident after the transitions. We propose that the conformation of the LID regulates protein orientational transitions in the lipid membrane." @default.
- W763673977 created "2016-06-24" @default.
- W763673977 creator A5008531388 @default.
- W763673977 creator A5014838366 @default.
- W763673977 creator A5035480619 @default.
- W763673977 creator A5065149606 @default.
- W763673977 date "2015-11-01" @default.
- W763673977 modified "2023-09-25" @default.
- W763673977 title "Lipid insertion domain unfolding regulates protein orientational transition behavior in a lipid bilayer" @default.
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