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

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

Physica A: Statistical Mechanics and its Applications, 2007, vol. 373, issue C, 455-476

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.

Keywords: Peptide-based clusters; Supramolecular chirality; Molecular dynamics (search for similar items in EconPapers)
Date: 2007
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:373:y:2007:i:c:p:455-476

DOI: 10.1016/j.physa.2006.06.011

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