Doctoral thesis (Dissertations and theses)
Thermodynamics and Aggregation Kinetics of Lysozyme-Derived Peptides
Hakami Zanjani, Ali Asghar
2019
 

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Keywords :
peptide aggregation; amyloid; lysozyme-derived hexapeptide; kinetic Monte Carlo; replica exchange molecular dynamics
Abstract :
[en] When multiple similar protein or peptide chains form non-covalent aggregates, this is termed 'amyloid'. Many serious progressive diseases such as Alzheimer's and Parkinson's are related to undesirable amyloid aggregation. From a positive perspective, functional amyloids have applications as robust and versatile biomaterials in nature, nanotechnology, and biomedicine. To probe the properties of the amyloid aggregation process in terms of the structure of molecules and the microscopic interactions between them, molecular simulation methods such as molecular dynamics (MD) and Monte Carlo (MC) can be used. These tools are especially valuable to illustrate short length and time scales not easily accessible for systems in solution via current experimental techniques. In this work the thermodynamics and aggregation kinetics of the ILQINS hexapeptide are studied. ILQINS is a biological material derived from hen's egg-white lysozyme. Two ILQINS homologues, IFQINS and TFQINS are compared to ILQINS and some of the complex physics which leads to the increased amyloidogenicity of these species, which is not expected from first-order consideration of amino acid properties, is discussed. The IFQINS hexapeptide is of particular interest as the human homologue of ILQINS. Solution X-ray and X-ray crystallography are compared to simulation, verifying that at least two metastable polymorphic structures exist for this system which are substantially different at the atomistic scale, and illustrating the physics driving kinetic competition between polymorphs.
Research center :
Faculté des Sciences, de la Technologie et de la Communication
Disciplines :
Physics
Author, co-author :
Hakami Zanjani, Ali Asghar ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
Language :
English
Title :
Thermodynamics and Aggregation Kinetics of Lysozyme-Derived Peptides
Defense date :
2019
Institution :
Unilu - University of Luxembourg, Luxembourg
Degree :
Docteur en Physique
Promotor :
Schilling, Tanja
Jury member :
Berryman, Josh  
Waigh, Thomas
Hawkins, Rhoda
Focus Area :
Physics and Materials Science
FnR Project :
FNR8329720 - Assembly Kinetics And Phase Diagram Of A Lysozyme-derived Peptide, 2014 (01/09/2015-31/08/2018) - Joshua T Berryman
Funders :
FNR - Fonds National de la Recherche [LU]
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since 14 October 2019

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