Molecular simulations of beta-amyloid protein near hydrated lipids (PECASE).

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Description

We performed molecular dynamics simulations of beta-amyloid (A{beta}) protein and A{beta} fragment(31-42) in bulk water and near hydrated lipids to study the mechanism of neurotoxicity associated with the aggregation of the protein. We constructed full atomistic models using Cerius2 and ran simulations using LAMMPS. MD simulations with different conformations and positions of the protein fragment were performed. Thermodynamic properties were compared with previous literature and the results were analyzed. Longer simulations and data analyses based on the free energy profiles along the distance between the protein and the interface are ongoing.

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26 p.

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Thompson, Aidan Patrick; Han, Kunwoo (Texas A&M University, College Station, TX) & Ford, David M. (Texas A&M University, College Station, TX) December 1, 2005.

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Description

We performed molecular dynamics simulations of beta-amyloid (A{beta}) protein and A{beta} fragment(31-42) in bulk water and near hydrated lipids to study the mechanism of neurotoxicity associated with the aggregation of the protein. We constructed full atomistic models using Cerius2 and ran simulations using LAMMPS. MD simulations with different conformations and positions of the protein fragment were performed. Thermodynamic properties were compared with previous literature and the results were analyzed. Longer simulations and data analyses based on the free energy profiles along the distance between the protein and the interface are ongoing.

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26 p.

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  • Report No.: SAND2005-7497
  • Grant Number: AC04-94AL85000
  • DOI: 10.2172/876519 | External Link
  • Office of Scientific & Technical Information Report Number: 876519
  • Archival Resource Key: ark:/67531/metadc873695

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Office of Scientific & Technical Information Technical Reports

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Creation Date

  • December 1, 2005

Added to The UNT Digital Library

  • Sept. 21, 2016, 2:29 a.m.

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  • Nov. 29, 2016, 8:27 p.m.

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Thompson, Aidan Patrick; Han, Kunwoo (Texas A&M University, College Station, TX) & Ford, David M. (Texas A&M University, College Station, TX). Molecular simulations of beta-amyloid protein near hydrated lipids (PECASE)., report, December 1, 2005; United States. (digital.library.unt.edu/ark:/67531/metadc873695/: accessed May 24, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.