MOLECULAR DYNAMICS SIMULATIONS IN THE STUDY OF BIOLOGICAL LIPID MEMBRANES
Date
2021
Authors
Contributor
Advisor
Department
Instructor
Depositor
Speaker
Researcher
Consultant
Interviewer
Narrator
Transcriber
Annotator
Journal Title
Journal ISSN
Volume Title
Publisher
Volume
Number/Issue
Starting Page
Ending Page
Alternative Title
Abstract
Molecular dynamics simulations solve Newton’s equations of motion for a system of interactingatoms using the energy gradient calculated from a potential function which describes the system of
atoms. Subsequently, the trajectories generated from the classical mechanical calculations are used
to gain molecular-level insight into varying problems of biological interest. More specifically, we
may link important macroscopic properties of proteins or membranes (composition, organization,
folding, etc.) derived from experiments to properties at the molecular level arising from interactions
between individual amino acids or lipids. The simulations in this thesis investigate the dynamics
of lipid monolayers involved in the tear film lipid layer (eyes), where a new class of lipid is under
investigation, and in pulmonary sufactant (lungs), which has been hypothesized to be inhibited by
the presence of organic compounds in the vapors of electronic cigarettes. A preliminary analysis
of a novel iso-area phase transition is also provided. In addition, α-synuclein, thought to be the
primary purveyor of Parkinson’s disease is investigated and its mechanism of binding is elucidated.
Description
Keywords
Biophysics, Chemistry, Biochemistry, Bilayer, Membrane, Monolayer, Protein, Simulation
Citation
Extent
93 pages
Format
Geographic Location
Time Period
Related To
Related To (URI)
Table of Contents
Rights
All UHM dissertations and theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission from the copyright owner.
Rights Holder
Local Contexts
Collections
Email libraryada-l@lists.hawaii.edu if you need this content in ADA-compliant format.