Using computer simulations, we developed a better understanding of some key chemical steps of alpha-synuclein aggregation as well as amantadine for drug delivery systems. The aggregation and fibrillation of alpha-synuclein, a brain protein of 140 residues, has been linked to several neurodegenerative diseases, including Parkinson's and Alzheimer's diseases. Using molecular dynamics, alpha-synuclein, at various temperatures of 293 K, 310 K, 323 K and 348 K, was shown to undergo rapid conformational change. The non-amyloid- β component (NAC) of alpha-synuclein that is not sterically hindered is suspected to undergo aggregation.
Amantadine has been shown to help regulate the symptoms of Parkinson's disease, and single-walled carbon nanotubes (SWCNs) could be a potential drug carrier. Adsorption of amantadine within SWCNs, at differing diameters of 10.9 Å, 16.3 Å, 21.7 Å and 27.1 Å, was studied using Expanded Wang-Landau (EWL) simulations. It was shown that increasing the diameters of the SWCNs increased amantadine loading - monolayers formed for the two smaller SWCNs while bilayers formed for the larger. The diffusion process was studied through molecular dynamics. For the larger two SWCNs, there was a dramatic decrease in the rate of self-diffusion with respect to increasing amantadine loading followed by a moderate decrease. This was attributed to the transition from a monolayer to a bilayer structure.
","abstract_html":"<p>Using computer simulations, we developed a better understanding of some key chemical steps of alpha-synuclein aggregation as well as amantadine for drug delivery systems. The aggregation and fibrillation of alpha-synuclein, a brain protein of 140 residues, has been linked to several neurodegenerative diseases, including Parkinson's and Alzheimer's diseases. Using molecular dynamics, alpha-synuclein, at various temperatures of 293 K, 310 K, 323 K and 348 K, was shown to undergo rapid conformational change. The non-amyloid- β component (NAC) of alpha-synuclein that is not sterically hindered is suspected to undergo aggregation.</p> <p>Amantadine has been shown to help regulate the symptoms of Parkinson's disease, and single-walled carbon nanotubes (SWCNs) could be a potential drug carrier. Adsorption of amantadine within SWCNs, at differing diameters of 10.9 Å, 16.3 Å, 21.7 Å and 27.1 Å, was studied using Expanded Wang-Landau (EWL) simulations. It was shown that increasing the diameters of the SWCNs increased amantadine loading - monolayers formed for the two smaller SWCNs while bilayers formed for the larger. The diffusion process was studied through molecular dynamics. For the larger two SWCNs, there was a dramatic decrease in the rate of self-diffusion with respect to increasing amantadine loading followed by a moderate decrease. This was attributed to the transition from a monolayer to a bilayer structure.</p>","abstract_has_math":false,"creators":["Hicks, Erica Ann"],"institution":null,"degree_name":"Master of Science (MS)","degree_level":"Thesis","degree_discipline":"Chemistry","degree_department":null,"school":null,"contributors":["Jerome Delhommelle"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2013,"date_issued":"2013-01-01T08:00:00Z","date_published":"2013-01-01T08:00:00Z","updated_at":"2026-07-24T03:26:30Z","subjects":["alpha-synuclein, amantadine, Exapanded Wang-Landau, molecular dynamics, single-walled carbon nanotubes"],"languages":[],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://commons.und.edu/theses/1543","outbound_label":"Repository record","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Jerome Delhommelle"]},{"key":"dc:creator","label":"Author","values":["Hicks, Erica Ann"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"thesis:degree_discipline","label":"Discipline","values":["Chemistry"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Thesis"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Master of Science (MS)"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["alpha-synuclein, amantadine, Exapanded Wang-Landau, molecular dynamics, single-walled carbon nanotubes"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["https://commons.und.edu/theses/1543"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["Using computer simulations, we developed a better understanding of some key chemical steps of alpha-synuclein aggregation as well as amantadine for drug delivery systems. The aggregation and fibrillation of alpha-synuclein, a brain protein of 140 residues, has been linked to several neurodegenerative diseases, including Parkinson's and Alzheimer's diseases. Using molecular dynamics, alpha-synuclein, at various temperatures of 293 K, 310 K, 323 K and 348 K, was shown to undergo rapid conformational change. The non-amyloid- β component (NAC) of alpha-synuclein that is not sterically hindered is suspected to undergo aggregation.
Amantadine has been shown to help regulate the symptoms of Parkinson's disease, and single-walled carbon nanotubes (SWCNs) could be a potential drug carrier. Adsorption of amantadine within SWCNs, at differing diameters of 10.9 Å, 16.3 Å, 21.7 Å and 27.1 Å, was studied using Expanded Wang-Landau (EWL) simulations. It was shown that increasing the diameters of the SWCNs increased amantadine loading - monolayers formed for the two smaller SWCNs while bilayers formed for the larger. The diffusion process was studied through molecular dynamics. For the larger two SWCNs, there was a dramatic decrease in the rate of self-diffusion with respect to increasing amantadine loading followed by a moderate decrease. This was attributed to the transition from a monolayer to a bilayer structure.
"]},{"key":"dc:title","label":"Title","values":["Molecular Simulation For Neurodegenerative Diseases: From Modelling Alpha-Synuclein In Aqueous Solutions To Drug Delivery Systems"]}]}],"canonical_facts":{"dc:contributor":["Jerome Delhommelle"],"dc:creator":["Hicks, Erica Ann"],"dc:description.abstract":["Using computer simulations, we developed a better understanding of some key chemical steps of alpha-synuclein aggregation as well as amantadine for drug delivery systems. The aggregation and fibrillation of alpha-synuclein, a brain protein of 140 residues, has been linked to several neurodegenerative diseases, including Parkinson's and Alzheimer's diseases. Using molecular dynamics, alpha-synuclein, at various temperatures of 293 K, 310 K, 323 K and 348 K, was shown to undergo rapid conformational change. The non-amyloid- β component (NAC) of alpha-synuclein that is not sterically hindered is suspected to undergo aggregation.
Amantadine has been shown to help regulate the symptoms of Parkinson's disease, and single-walled carbon nanotubes (SWCNs) could be a potential drug carrier. Adsorption of amantadine within SWCNs, at differing diameters of 10.9 Å, 16.3 Å, 21.7 Å and 27.1 Å, was studied using Expanded Wang-Landau (EWL) simulations. It was shown that increasing the diameters of the SWCNs increased amantadine loading - monolayers formed for the two smaller SWCNs while bilayers formed for the larger. The diffusion process was studied through molecular dynamics. For the larger two SWCNs, there was a dramatic decrease in the rate of self-diffusion with respect to increasing amantadine loading followed by a moderate decrease. This was attributed to the transition from a monolayer to a bilayer structure.
"],"dc:identifier":["https://commons.und.edu/theses/1543"],"dc:subject":["alpha-synuclein, amantadine, Exapanded Wang-Landau, molecular dynamics, single-walled carbon nanotubes"],"dc:title":["Molecular Simulation For Neurodegenerative Diseases: From Modelling Alpha-Synuclein In Aqueous Solutions To Drug Delivery Systems"],"thesis:degree_discipline":["Chemistry"],"thesis:degree_level":["Thesis"],"thesis:degree_name":["Master of Science (MS)"]},"updated_at":"2026-07-24T03:26:30Z"}