MOLECULAR-DYNAMICS SIMULATION STUDY OF POLY(GAMMA-BENZYL L-GLUTAMATE) IN DIMETHYLFORMAMIDE

We report on atomistic molecular dynamics simulations of poly(γ-benzyl L-glutamate) (PBLG) in DMF, where the focus is on the structure and dynamics of the backbone-side chain-solvent interface as well as on the elastic properties of the isolated PBLG molecule. The characterization of the compler backbone-side chain-solvent interface in terms of molecular and atomic radial density and order parameter profiles together with azimuthal pair correlation functions reveals a pronounced solvation shell structure. The range of the induced solvent structure correlates well with the 30-A effective diameter obtained from light scattering experiments, indicating the importance of including the solvation zone in the molecular excluded volume