Ionic peptide aggregation: exploration of conformational dynamics in aqueous solution by computational techniques.

Full Abstract

The effects of end groups on KEK peptide conformational characteristics and self-assembling properties in water solution are investigated by using long lasting all-atom molecular dynamics simulations. The analysis of the structural macroscopic and microscopic properties and the examination of intra- and intermolecular interactions suggest, in agreement with experimental observations, the role played by side chains and terminal regions in determining the characteristic features of the assemblages. Competition between intra- and interchain interactions greatly affects the diffusivity of peptide molecules and the conformational space that they can sample, ultimately controlling the shape, size, and distribution of the aggregate configurations. Different peptide end groups influence peptide flexibility and seem to play a crucial role in determining the aggregates' supramolecular architectures.

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Author information

Author/s: Duce, Celia (C); Monti, Susanna (S); Solaro, Roberto (R); Tiné, Maria Rosaria (MR);

Affiliation: Dipartimento di Chimica e Chimica Industriale, Universita degli Studi di Pisa, Via Risorgimento 35, I-56126 Pisa, Italy.

Journal and publication information

Publication Type: Journal Article

Journal: The journal of physical chemistry. B (J Phys Chem B), published in United States. (Language: eng)

Reference: 2007-Feb; vol 111 (issue 5) : pp 1165-75

Dates: Created 2007/02/01; Completed 2007/05/02;

PMID: 17266271, status: MEDLINE (last retrieval date: 12/26/2008)

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MeSH headings (categories)

This article was linked to the MESH Headings shown below.

Computer Simulation
Hydrogen Bonding
Ions - chemistry
Models, Molecular
Peptides - chemistry

Protein Conformation
Sensitivity and Specificity
Solutions - chemistry
Time Factors
Water - chemistry

Associated Chemicals: Ions (0) ; Peptides (0) ; Solutions (0) ; Water (7732-18-5)

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