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Molecular Dynamics Simulations of C-Terminal Decapeptide of Gastrin-Releasing Peptide in DMPC Bilayers: Structure, Stability and Orientation of the Peptide Hormone Within the Bilayers

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Gastrin-releasing peptide (GRP) is a member of bombesin-like peptides and bombesin and neuromedin B are other members of this family. They act on receptors that belong to the GPCR superfamily and exert important physiological functions upon binding to their receptors. The biologically active C-terminal decapeptide of GRP (GRP10) was studied in explicit DMPC bilayers using molecular dynamics simulations. In the initial conformation, the peptide was placed perpendicular to the membrane plane and the peptide-membrane complex with ∼20,000 atoms was simulated for a period of 8 ns. After a 5 ns simulation, GRP10 adopted a tilted orientation and the tilt angle with respect to the bilayer normal was ∼60°. Analysis of the interactions of individual residues indicated the role of histidine residues in maintaining a tilted orientation.

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Keywords: Drug design; GPCR peptide hormones; Membrane compartments theory; Peptide-lipid interactions; Snorkel model; Water penetration

Document Type: Research Article

Publication date: June 1, 2007

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  • Protein & Peptide Letters publishes short papers in all important aspects of protein and peptide research, including structural studies, recombinant expression, function, synthesis, enzymology, immunology, molecular modeling, drug design etc. Manuscripts must have a significant element of novelty, timeliness and urgency that merit rapid publication. Reports of crystallisation, and preliminary structure determinations of biologically important proteins are acceptable. Purely theoretical papers are also acceptable provided they provide new insight into the principles of protein/peptide structure and function.
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