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Molecular dynamics study of structural properties of β-sheet assemblies formed by synthetic de novo oligopeptides

Author

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  • Bellesia, Giovanni
  • Fedorov, Maxim V.
  • Timoshenko, Edward G.

Abstract

We study, by means of molecular dynamics (MD) simulations with explicit water, the structure and stability of β-sheet tapes, ribbons and double ribbons formed by rationally designed oligopeptides P11-I and P11-II in aqueous solutions. Two different methods for the treatment of the electrostatic interactions were considered: a smoothly shifted spherical cutoff approach under spherical harmonic conditions, and the particle mesh Ewald technique.

Suggested Citation

  • Bellesia, Giovanni & Fedorov, Maxim V. & Timoshenko, Edward G., 2007. "Molecular dynamics study of structural properties of β-sheet assemblies formed by synthetic de novo oligopeptides," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 373(C), pages 455-476.
    • Handle: RePEc:eee:phsmap:v:373:y:2007:i:c:p:455-476
    DOI: 10.1016/j.physa.2006.06.011
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