Discrete molecular dynamics simulations of peptide aggregation

S. Peng, F. Ding, B. Urbanc, S. V. Buldyrev, L. Cruz, H. E. Stanley, Nikolay Dokholyan

Research output: Contribution to journalArticle

63 Citations (Scopus)

Abstract

The aggregation of peptides was investigated by molecular dynamics simulations. It was found that the model peptides aggregate into a multilayer parallel β-sheet structure at temperatures above the melting point. The structure was found to have an interstrand distance of 4.8 Å and an intersheet distance of 10 Å. Results show that hydrogen bond interactions give rise to the interstrand spacing in β sheets.

Original languageEnglish (US)
Article number041908
JournalPhysical Review E - Statistical, Nonlinear, and Soft Matter Physics
Volume69
Issue number4 1
StatePublished - Jan 1 2004

Fingerprint

Discrete Dynamics
Peptides
Molecular Dynamics Simulation
peptides
Aggregation
molecular dynamics
Hydrogen Bonds
Melting
Spacing
melting points
Multilayer
simulation
spacing
hydrogen bonds
Interaction
interactions
temperature
Model

All Science Journal Classification (ASJC) codes

  • Statistical and Nonlinear Physics
  • Statistics and Probability
  • Condensed Matter Physics

Cite this

Peng, S., Ding, F., Urbanc, B., Buldyrev, S. V., Cruz, L., Stanley, H. E., & Dokholyan, N. (2004). Discrete molecular dynamics simulations of peptide aggregation. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, 69(4 1), [041908].
Peng, S. ; Ding, F. ; Urbanc, B. ; Buldyrev, S. V. ; Cruz, L. ; Stanley, H. E. ; Dokholyan, Nikolay. / Discrete molecular dynamics simulations of peptide aggregation. In: Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 2004 ; Vol. 69, No. 4 1.
@article{0458eab21c7d438b9f55b5127678528c,
title = "Discrete molecular dynamics simulations of peptide aggregation",
abstract = "The aggregation of peptides was investigated by molecular dynamics simulations. It was found that the model peptides aggregate into a multilayer parallel β-sheet structure at temperatures above the melting point. The structure was found to have an interstrand distance of 4.8 {\AA} and an intersheet distance of 10 {\AA}. Results show that hydrogen bond interactions give rise to the interstrand spacing in β sheets.",
author = "S. Peng and F. Ding and B. Urbanc and Buldyrev, {S. V.} and L. Cruz and Stanley, {H. E.} and Nikolay Dokholyan",
year = "2004",
month = "1",
day = "1",
language = "English (US)",
volume = "69",
journal = "Physical Review E",
issn = "2470-0045",
publisher = "American Physical Society",
number = "4 1",

}

Peng, S, Ding, F, Urbanc, B, Buldyrev, SV, Cruz, L, Stanley, HE & Dokholyan, N 2004, 'Discrete molecular dynamics simulations of peptide aggregation', Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, vol. 69, no. 4 1, 041908.

Discrete molecular dynamics simulations of peptide aggregation. / Peng, S.; Ding, F.; Urbanc, B.; Buldyrev, S. V.; Cruz, L.; Stanley, H. E.; Dokholyan, Nikolay.

In: Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, Vol. 69, No. 4 1, 041908, 01.01.2004.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Discrete molecular dynamics simulations of peptide aggregation

AU - Peng, S.

AU - Ding, F.

AU - Urbanc, B.

AU - Buldyrev, S. V.

AU - Cruz, L.

AU - Stanley, H. E.

AU - Dokholyan, Nikolay

PY - 2004/1/1

Y1 - 2004/1/1

N2 - The aggregation of peptides was investigated by molecular dynamics simulations. It was found that the model peptides aggregate into a multilayer parallel β-sheet structure at temperatures above the melting point. The structure was found to have an interstrand distance of 4.8 Å and an intersheet distance of 10 Å. Results show that hydrogen bond interactions give rise to the interstrand spacing in β sheets.

AB - The aggregation of peptides was investigated by molecular dynamics simulations. It was found that the model peptides aggregate into a multilayer parallel β-sheet structure at temperatures above the melting point. The structure was found to have an interstrand distance of 4.8 Å and an intersheet distance of 10 Å. Results show that hydrogen bond interactions give rise to the interstrand spacing in β sheets.

UR - http://www.scopus.com/inward/record.url?scp=42749108544&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=42749108544&partnerID=8YFLogxK

M3 - Article

C2 - 15169044

AN - SCOPUS:42749108544

VL - 69

JO - Physical Review E

JF - Physical Review E

SN - 2470-0045

IS - 4 1

M1 - 041908

ER -

Peng S, Ding F, Urbanc B, Buldyrev SV, Cruz L, Stanley HE et al. Discrete molecular dynamics simulations of peptide aggregation. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 2004 Jan 1;69(4 1). 041908.