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 int...
Busch, S. [et al.]. On the structure of water and chloride ion interactions with a peptide backbone in solution. "Physical chemistry chemical physics", 28 Desembre 2013, vol. 15, núm. 48, p. 21023-21033.