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

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.

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Year of publication:	2007
Authors:	Bellesia, Giovanni ; Fedorov, Maxim V. ; Timoshenko, Edward G.
Published in:	Physica A: Statistical Mechanics and its Applications. - Elsevier, ISSN 0378-4371. - Vol. 373.2007, C, p. 455-476
Publisher:	Elsevier
Subject:	Peptide-based clusters \| Supramolecular chirality \| Molecular dynamics

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Type of publication:	Article
Source:	RePEc - Research Papers in Economics

Persistent link: https://www.econbiz.de/10011063839