Molecular dynamics simulation studies of the structural response of an isolated Aβ1–42 monomer localized in the vicinity of the hydrophilic TiO2 surface |
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Authors: | Jaya C Jose Neelanjana Sengupta |
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Institution: | 1. Physical Chemistry Division, CSIR-National Chemical Laboratory, Pune, 411008, India
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Abstract: | We have probed the effect of a model hydrophilic surface, rutile TiO2, on the full-length amyloid beta (Aβ1–42) monomer using molecular dynamics simulations. The rutile surface brings about sharp changes in the peptide’s intrinsic behavior in a distance-dependent manner. The intrinsic collapse of the peptide is disrupted, while the β-sheet propensity is sharply enhanced with increased proximity to the surface. The results may have implications for Aβ self-assembly and fibrillogenesis on hydrophilic surfaces and should be taken into consideration in the design of novel nanomaterials for perturbing amyloidogenic behavior. |
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