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      https://www.ias.ac.in/article/fulltext/jcsc/132/0010

    • Keywords

       

      Alzheimer’s disease; molecular dynamics simulations; amyloid beta (Ab); vibrational spectrum and core water.

    • Abstract

       

      Alzheimer’s disease, one of most common neurodegenerative diseases, is believed to be caused due to the self-assembly of amyloid beta (Ab) peptides into insoluble fibrils in the brain. Atomistic molecular dynamics simulations have been carried out to probe the effects of non-uniform structural distortions ofaggregated Ab17-42 protofilaments of different sizes, ranging from pentamer to tetradecamer, on the lowfrequency vibrational spectrum of water confined within their amphiphilic nanocores. The calculations revealed increased back scattering of water molecules present either at the exterior surfaces of the protofilaments or confined within their cores, thereby leading to blue shifts of the band corresponding to O ... O ... O bending or restricted transverse motions of water. Due to more restricted environment, the effect is more for the core water molecules. It is observed that the extent of such shifts is sensitive to the degree of confinement within the protofilament cores and the nature of hydrogen bonding. Importantly, the structural crossover of the protofilaments with increased core volume at decamer has been found to be associated with characteristic effect on the low-frequency modes of the water molecules confined within its core.

    • Author Affiliations

       

      PRABIR KHATUA1 SOUVIK MONDAL1 SANJOY BANDYOPADHYAY1 2

      1. Molecular Modeling Laboratory, Department of Chemistry, Indian Institute of Technology, Kharagpur, Kharagpur 721302, West Bengal, India
      2. Centre for Computational and Data Sciences, Indian Institute of Technology, Kharagpur, Kharagpur 721302, West Bengal, India
    • Dates

       
  • Journal of Chemical Sciences | News

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