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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68 Scopus citations


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
Pages (from-to)041908-1-041908-7
JournalPhysical Review E - Statistical, Nonlinear, and Soft Matter Physics
Issue number4 1
StatePublished - Apr 2004

All Science Journal Classification (ASJC) codes

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


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