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Issue 14, 2010
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Structural, energetic and dynamical properties of sodiated oligoglycines: relevance of a polarizable force field

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Abstract

Oligoglycine peptides (from two to ten residues) complexed to the sodium ion were studied by quantum chemical and molecular mechanics calculations to understand their structural and energetic properties. Modeling such systems required the use of a polarizable force field and AMOEBA, as developed by Ren and Ponder [J. Comput. Chem., 2002, 23, 1497], was chosen. Some electrostatic and torsional parameters were re-optimized using a rigorous procedure and validated against both geometric and energetic ab initio data in the gas phase. Molecular dynamics simulations were performed on seven sodiated octa-glycine (G8) structures. Structural transitions were generally observed (with the notable exception of the α-helix), leading to new structures that were further proved by ab initio calculations to be of low energies. The main result is that for G8Na+, there is a compromise between sodium peptide interactions and multiple hydrogen bonding. The accuracy achieved with AMOEBA demonstrates the potential of this force field for the realistic modeling of gaseous peptides.

Graphical abstract: Structural, energetic and dynamical properties of sodiated oligoglycines: relevance of a polarizable force field

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Publication details

The article was received on 18 Nov 2009, accepted on 10 Feb 2010 and first published on 26 Feb 2010


Article type: Paper
DOI: 10.1039/B924317H
Citation: Phys. Chem. Chem. Phys., 2010,12, 3450-3462

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    Structural, energetic and dynamical properties of sodiated oligoglycines: relevance of a polarizable force field

    D. Semrouni, G. Ohanessian and C. Clavaguéra, Phys. Chem. Chem. Phys., 2010, 12, 3450
    DOI: 10.1039/B924317H

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