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Molecular dynamics study of Abeta monomers and oligomers interacting with cofactors

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dc.contributor.advisor Klimov, Dmitri
dc.contributor.author Kim, Seogwon
dc.creator Kim, Seogwon en_US
dc.date.accessioned 2013-08-09T15:39:27Z
dc.date.available 2013-08-09T15:39:27Z
dc.date.issued 2013 en_US
dc.identifier.uri https://hdl.handle.net/1920/8258
dc.description.abstract Amyloid-beta peptides are implicated in the Alzheimer's disease (AD), an age-related neurodegenerative disorder. In this work, we study the dynamics of Abeta monomer and oligomers in water and interacting with cofactors such as naproxen or lipid monolayer. All-atom force field combined with fast implicit solvent model and replica exchange molecular dynamics is used to obtain exhaustive sampling of Abeta monomer and oligomer conformations in water. Similar methodology is used to study the interaction of Abeta dimer and naproxen. The antiaggregation effect and the utility of naproxen as pharmaceutical agent against AD are discussed. In an attempt to understand the Abeta-membrane interaction which is believed to be responsible for cell toxicity, we study the interaction of Abeta monomer and lipid monolayer. A new force field for DMPC monolayer consistent with CHARMM19+SASA model is presented. A reliable statistical analysis of Abeta monomer bound to DMPC monolayer demonstrates that membrane interaction profoundly perturbs the structures of both the peptide and lipid monolayer.
dc.format.extent 91 pages en_US
dc.language.iso en en_US
dc.rights Copyright 2013 Seogwon Kim en_US
dc.subject Biophysics en_US
dc.subject Abeta peptides en_US
dc.subject Alzheimer's disease en_US
dc.subject drug design en_US
dc.subject implicit solvent en_US
dc.subject lipid membrane en_US
dc.subject molecular dynamics en_US
dc.title Molecular dynamics study of Abeta monomers and oligomers interacting with cofactors en_US
dc.type Dissertation en
thesis.degree.level Doctoral en
thesis.degree.discipline Bioinformatics and Computational Biology en
thesis.degree.grantor George Mason University en


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