Effect of Ala-substitution, N- and C-terminal modification and the presence of counter ions on the structure of amyloid peptide fragment 25-35

T. Körtvélyesi, Gergo Kiss, Richard F. Murphy, B. Penke, Sándor Lovas

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The effect of the Ala-substitution, the N- and C-terminal capping and the presence of Ca2+, Mg2+ and Zn2+ on the structure of amyloid peptide fragment, Aβ(25-35), and its analog, [Ala31,32,34,35]Aβ(25-35), was studied. One nanosecond NPT molecular dynamics simulation was used to examine the structural stability of the peptides in water. Calculations were performed using the modified GROMOS-87 force field with SPC/E water model, applying the weak temperature and pressure coupling method. During the simulation of the Aβ(25-35) structure, an initial helical structure was destroyed. In Ac-[Ala31,32,34,35]Aβ(25-35)-NHCH3, however, the helix was stable and even more so in the presence of Ca2+, Mg2+ and Zn2+ cations. Between residues 27 and 34, mainly turn/bend and less frequently helix, respectively, characterized the secondary structure of Aβ(25-35) and [Ala31,32,34,35]Aβ(25-35).

Original languageEnglish
Pages (from-to)215-223
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Volume545
DOIs
Publication statusPublished - Jul 9 2001

Fingerprint

Peptide Fragments
Radiation counters
Amyloid
helices
Peptides
peptides
counters
Substitution reactions
fragments
Ions
substitutes
Water
structural stability
Molecular Dynamics Simulation
water
field theory (physics)
Molecular dynamics
Cations
ions
simulation

Keywords

  • Aβ(25-35)
  • Amyloid peptide fragment
  • Molecular dynamics
  • N- and C-capping
  • Secondary structure

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Effect of Ala-substitution, N- and C-terminal modification and the presence of counter ions on the structure of amyloid peptide fragment 25-35. / Körtvélyesi, T.; Kiss, Gergo; Murphy, Richard F.; Penke, B.; Lovas, Sándor.

In: Journal of Molecular Structure: THEOCHEM, Vol. 545, 09.07.2001, p. 215-223.

Research output: Contribution to journalArticle

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