Characterizing Structural Stability of Amyloid Motif Fibrils Mediated by Water Molecules

Hyunsung Choi, Hyun Joon Chang, Myeongsang Lee, Sung Soo Na

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

In biological systems, structural confinements of amyloid fibrils can be mediated by the role of water molecules. However, the underlying effect of the dynamic behavior of water molecules on structural stabilities of amyloid fibrils is still unclear. By performing molecular dynamics simulations, we investigate the dynamic features and the effect of interior water molecules on conformations and mechanical characteristics of various amyloid fibrils. We find that a specific mechanism induced by the dynamic properties of interior water molecules can affect diffusion of water molecules inside amyloid fibrils, inducing their different structural stabilities. The conformation of amyloid fibrils induced by interior water molecules show the fibrils’ different mechanical features. We elucidate the role of confined and movable interior water molecules in structural stabilities of various amyloid fibrils. Our results offer insights not only in further understanding of mechanical features of amyloids as mediated by water molecules, but also in the fine-tuning of the functional abilities of amyloid fibrils for applications.

Original languageEnglish
Pages (from-to)817-827
Number of pages11
JournalChemPhysChem
Volume18
Issue number7
DOIs
Publication statusPublished - 2017 Apr 5

Fingerprint

structural stability
Amyloid
Molecules
Water
water
molecules
Conformations
Biological systems
Molecular Dynamics Simulation
dynamic characteristics
Molecular dynamics
Tuning
tuning
molecular dynamics
Computer simulation

Keywords

  • confined water
  • heterogeneous amyloid fibril
  • mechanical properties
  • molecular dynamics
  • steered molecular dynamics

ASJC Scopus subject areas

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

Cite this

Characterizing Structural Stability of Amyloid Motif Fibrils Mediated by Water Molecules. / Choi, Hyunsung; Chang, Hyun Joon; Lee, Myeongsang; Na, Sung Soo.

In: ChemPhysChem, Vol. 18, No. 7, 05.04.2017, p. 817-827.

Research output: Contribution to journalArticle

Choi, Hyunsung ; Chang, Hyun Joon ; Lee, Myeongsang ; Na, Sung Soo. / Characterizing Structural Stability of Amyloid Motif Fibrils Mediated by Water Molecules. In: ChemPhysChem. 2017 ; Vol. 18, No. 7. pp. 817-827.
@article{17302c85de974dfba35ec5282a5c0b59,
title = "Characterizing Structural Stability of Amyloid Motif Fibrils Mediated by Water Molecules",
abstract = "In biological systems, structural confinements of amyloid fibrils can be mediated by the role of water molecules. However, the underlying effect of the dynamic behavior of water molecules on structural stabilities of amyloid fibrils is still unclear. By performing molecular dynamics simulations, we investigate the dynamic features and the effect of interior water molecules on conformations and mechanical characteristics of various amyloid fibrils. We find that a specific mechanism induced by the dynamic properties of interior water molecules can affect diffusion of water molecules inside amyloid fibrils, inducing their different structural stabilities. The conformation of amyloid fibrils induced by interior water molecules show the fibrils’ different mechanical features. We elucidate the role of confined and movable interior water molecules in structural stabilities of various amyloid fibrils. Our results offer insights not only in further understanding of mechanical features of amyloids as mediated by water molecules, but also in the fine-tuning of the functional abilities of amyloid fibrils for applications.",
keywords = "confined water, heterogeneous amyloid fibril, mechanical properties, molecular dynamics, steered molecular dynamics",
author = "Hyunsung Choi and Chang, {Hyun Joon} and Myeongsang Lee and Na, {Sung Soo}",
year = "2017",
month = "4",
day = "5",
doi = "10.1002/cphc.201601327",
language = "English",
volume = "18",
pages = "817--827",
journal = "ChemPhysChem",
issn = "1439-4235",
publisher = "Wiley-VCH Verlag",
number = "7",

}

TY - JOUR

T1 - Characterizing Structural Stability of Amyloid Motif Fibrils Mediated by Water Molecules

AU - Choi, Hyunsung

AU - Chang, Hyun Joon

AU - Lee, Myeongsang

AU - Na, Sung Soo

PY - 2017/4/5

Y1 - 2017/4/5

N2 - In biological systems, structural confinements of amyloid fibrils can be mediated by the role of water molecules. However, the underlying effect of the dynamic behavior of water molecules on structural stabilities of amyloid fibrils is still unclear. By performing molecular dynamics simulations, we investigate the dynamic features and the effect of interior water molecules on conformations and mechanical characteristics of various amyloid fibrils. We find that a specific mechanism induced by the dynamic properties of interior water molecules can affect diffusion of water molecules inside amyloid fibrils, inducing their different structural stabilities. The conformation of amyloid fibrils induced by interior water molecules show the fibrils’ different mechanical features. We elucidate the role of confined and movable interior water molecules in structural stabilities of various amyloid fibrils. Our results offer insights not only in further understanding of mechanical features of amyloids as mediated by water molecules, but also in the fine-tuning of the functional abilities of amyloid fibrils for applications.

AB - In biological systems, structural confinements of amyloid fibrils can be mediated by the role of water molecules. However, the underlying effect of the dynamic behavior of water molecules on structural stabilities of amyloid fibrils is still unclear. By performing molecular dynamics simulations, we investigate the dynamic features and the effect of interior water molecules on conformations and mechanical characteristics of various amyloid fibrils. We find that a specific mechanism induced by the dynamic properties of interior water molecules can affect diffusion of water molecules inside amyloid fibrils, inducing their different structural stabilities. The conformation of amyloid fibrils induced by interior water molecules show the fibrils’ different mechanical features. We elucidate the role of confined and movable interior water molecules in structural stabilities of various amyloid fibrils. Our results offer insights not only in further understanding of mechanical features of amyloids as mediated by water molecules, but also in the fine-tuning of the functional abilities of amyloid fibrils for applications.

KW - confined water

KW - heterogeneous amyloid fibril

KW - mechanical properties

KW - molecular dynamics

KW - steered molecular dynamics

UR - http://www.scopus.com/inward/record.url?scp=85013632849&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85013632849&partnerID=8YFLogxK

U2 - 10.1002/cphc.201601327

DO - 10.1002/cphc.201601327

M3 - Article

C2 - 28160391

AN - SCOPUS:85013632849

VL - 18

SP - 817

EP - 827

JO - ChemPhysChem

JF - ChemPhysChem

SN - 1439-4235

IS - 7

ER -