End Capping Alters the Structural Characteristics and Mechanical Properties of Transthyretin (105-115) Amyloid Protofibrils

Myeongsang Lee, Sung Soo Na

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Pathological amyloid proteins are associated with degenerative and neurodegenerative diseases. These amyloid proteins develop as oligomer, fibrillar, and plaque forms, due to the denatured and unstable status of the amyloid monomers. Specifically, the development of fibrillar amyloid proteins has been investigated through several experimental studies. To understand the generation of amyloid fibrils, environmental factors such as point mutations, pH, and polymorphic characteristics have been considered. Recently, amyloid fibril studies related to end-capping effects have been conducted to understand amyloid fibril development. However, atomic-level studies to determine the stability and mechanical properties of amyloid fibrils based on end capping have not been undertaken. In this study, we show that end capping alters the structural characteristics and conformations of transthyretin (TTR) amyloid fibrils by using molecular dynamics (MD) simulations. Variation in the structural conformations and characteristics of the TTR fibrils through end capping are observed, due to the resulting electrostatic energies and hydrophobicity characteristics. Moreover, the end capping changes the mechanical properties of TTR fibrils. Our results shed light on amyloid fibril formation under end-capping conditions.

Original languageEnglish
Pages (from-to)425-432
Number of pages8
JournalChemPhysChem
Volume17
Issue number3
DOIs
Publication statusPublished - 2016 Feb 3

Fingerprint

Prealbumin
Amyloid
mechanical properties
Mechanical properties
Amyloidogenic Proteins
proteins
hydrophobicity
mutations
Conformations
oligomers
Neurodegenerative diseases
monomers
electrostatics
molecular dynamics
Molecular Dynamics Simulation
Hydrophobicity
Static Electricity
Hydrophobic and Hydrophilic Interactions
Point Mutation
Oligomers

Keywords

  • capping effects
  • electrostatic energy
  • mechanical properties
  • molecular dynamics
  • transthyretin

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics

Cite this

End Capping Alters the Structural Characteristics and Mechanical Properties of Transthyretin (105-115) Amyloid Protofibrils. / Lee, Myeongsang; Na, Sung Soo.

In: ChemPhysChem, Vol. 17, No. 3, 03.02.2016, p. 425-432.

Research output: Contribution to journalArticle

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