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The arrangement of water and chloride ions around a model peptide (glycyl-L-prolyl-glycine-NH2) was investigated using Molecular Dynamics (MD) simulations and complementary Empirical Potential Structure Refinement (EPSR) simulations which adapt the modelled structure to reproduce experimentally measured neutron diffraction data. The results are in good qualitative agreement and show a common picture for all hydrogen-containing amine and amide groups: namely that there are two common chloride interactions observed - a direct contact between Cl(-) and peptide backbone and a water-mediated interaction. The geometry of this mediation depends on the distance between chloride and nitrogen and hints towards two distinct modes of interaction between water and the ion, either along one of the O-H bonds or along the water dipole.

Original publication

DOI

10.1039/c3cp53831a

Type

Journal article

Journal

Phys Chem Chem Phys

Publication Date

28/12/2013

Volume

15

Pages

21023 - 21033

Keywords

Chlorides, Ions, Molecular Dynamics Simulation, Molecular Structure, Peptides, Solutions, Water