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Mechanism Investigation of Metallic Nanoparticles Interaction with Biological Molecules using Molecular Dynamic Simulation

Soltani, Nima | 2015

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 48331 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Gholami, Mohammad Reza
  7. Abstract:
  8. Amyloid β (Aβ) peptide is believed to be associated with the progression of Alzheimer's disease. One of the main obstacles in developments of therapeutic agents to combat progression of Alzheimer's disease, is the presence of the blood–brain barrier (BBB), which prevents the penetration of the majority of drugs. However, nanoscale objects are able to cross the BBB at low concentrations. Therefore, it is worthwhile to study the interactions of these peptides at the interface of nanomaterials. In this work we have employed molecular dynamics, and weighted histogram analysis methods in order to study the dynamic behavior and affinity of Aβ25-35 peptide on metallic surfaces of different nanoparticles. It has been tried to study these interaction in situation as close as physiological condition, i.e. temperature of 310 K and 150mM salt concentration. Umbrella sampling and molecular dynamics simulations of Aβ25-35 peptide on Au (111) and Au(100) surface indicates -92.23 and -89.86 kJ/mol of free energy change and also changes in dynamic behavior of Aβ25-35 peptide during adsorption. The obtained results indicate that the dynamic behavior of Aβ25-35 peptide change upon binding to the surface and this variation along with the affinity of this peptide for the gold surface determine the Aβ25-35-surface interaction patterns
  9. Keywords:
  10. Nanoparticles ; Molecular Dynamics ; Beta-Amyloid Protein ; Peptide Amyloid Beta ; Molecular Dynamic Simulation ; Nanomedicine ; Bionano Interfaces ; Peptides Simulation

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