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The conformation of polyelectrolytes in the solution state has long been ofinterest in polymer science. Herein we utilize all atom molecular dynamicssimulations (MD) and small-angle x-ray scattering experiments (SAXS) toelucidate the molecular structure of the model polyelectrolytehomogalacturonan. Several degrees of polymerization were studied and inaddition partial methylesterification of the otherwise charge-carrying carboxylgroups was used in order to generate samples with varying intra-chain chargedistributions. It is shown that at length scales above around 1 nm theconformation of isolated chains has surprisingly little dependence on thecharge distribution or the concentration of attendant monovalent salts,reflective of the intrinsic stiffness of the saccharide rings and the dynamicalconstraints of the glycosidic linkage. Indeed the conformation of isolatedchains over all accessible length-scales is well described by the atomicco-ordinates available from fibre diffraction studies. Furthermore, in moreconcentrated systems it is shown that, after careful analysis of the SAXS data,the form of the inter-particle effects heralded by the emergence of a so-calledpolyelectrolyte peak, can be extracted, and that this phenomena can bereproduced by multiple chain MD simulations.

Resolving solution conformations of the model semi-flexible  polyelectrolyte homogalacturonan using molecular dynamics simulations and  small-angle x-ray scattering