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Insights into Alzheimer's Disease: Molecular Dynamics (MD) Simulations of Peptide-Membrane Interactions

Published: 17 July 2016 Publication History

Abstract

High performance computing (HPC) is essential in order to perform detailed MD simulations that allow for mechanistic insight into many diseases. Alzheimer's disease (AD) pathology is primarily caused by the Aβ(42) peptide. MD simulations of a toxic (human Aβ(42)) and non-toxic (rat Aβ(42)) were performed in physiologically-relevant membrane environment conditions (310 K, 150 mM NaCl, pH 7) to assess differences in toxicity to membranes relevant to AD. The simulation results were processed with open tools and the results rendered with a raytracer. This paper describes the background science and the visualization techniques used to produce the accompanying video and compare the mechanisms of amyloid activity.

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  • (2023)25 years so far: Lessons from a Large Scale Immersive Visualization Facility2023 IEEE Conference on Virtual Reality and 3D User Interfaces Abstracts and Workshops (VRW)10.1109/VRW58643.2023.00056(229-232)Online publication date: Mar-2023
  1. Insights into Alzheimer's Disease: Molecular Dynamics (MD) Simulations of Peptide-Membrane Interactions

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    cover image ACM Other conferences
    XSEDE16: Proceedings of the XSEDE16 Conference on Diversity, Big Data, and Science at Scale
    July 2016
    405 pages
    ISBN:9781450347556
    DOI:10.1145/2949550
    Permission to make digital or hard copies of part or all of this work for personal or classroom use is granted without fee provided that copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. Copyrights for third-party components of this work must be honored. For all other uses, contact the Owner/Author.

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    Published: 17 July 2016

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    Author Tags

    1. 3D Visualization
    2. Alzheimer's Disease
    3. Molecular Dynamics
    4. Simulation

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    • (2023)25 years so far: Lessons from a Large Scale Immersive Visualization Facility2023 IEEE Conference on Virtual Reality and 3D User Interfaces Abstracts and Workshops (VRW)10.1109/VRW58643.2023.00056(229-232)Online publication date: Mar-2023

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