Discrete molecular dynamics simulations of peptide aggregation

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

Discrete molecular dynamics simulations of peptide aggregation

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

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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 language	English (US)
Article number	041908
Pages (from-to)	041908-1-041908-7
Journal	Physical Review E - Statistical, Nonlinear, and Soft Matter Physics
Volume	69
Issue number	4 1
State	Published - Apr 2004

All Science Journal Classification (ASJC) codes

Statistical and Nonlinear Physics
Statistics and Probability
Condensed Matter Physics

Cite this

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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",

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AU - Peng, S.

AU - Ding, F.

AU - Urbanc, B.

AU - Buldyrev, S. V.

AU - Cruz, L.

AU - Stanley, H. E.

AU - Dokholyan, Nikolay

PY - 2004/4

Y1 - 2004/4

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.

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SN - 1539-3755

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IS - 4 1

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ER -

Discrete molecular dynamics simulations of peptide aggregation

Abstract

All Science Journal Classification (ASJC) codes

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