We carry out molecular dynamics simulations of the interaction between pairs of short segments of polyfy-benzyl glutamate) in dimethylformamide and in tetrahydrofuran as a function of molecular orientation and separation in the range between ~1 and ~3 nm. We find that the solvation shell structure induced by poly(y-benzyl glutamate) in the surrounding solvent plays a significant role for the molecular interaction in solution. In particular, as in the case of macroscopic solid-liquid-solid interfaces, we show that the intersegment force shows a pronounced oscillatory behavior depending on the commensurability of the intersegment separation with the solvation shell structure. We also find a pronounced dependence of the force on the molecular orientation as well as on the type of solvent.
We perform atomistic Molecular Dynamics simulations of Poly(γ‐Benzyl‐L‐Glutamate) (PBLG) in Dimethylformamide (DMF) to study the structure and some dynamic aspects of the complex side chain ‐ solvent interface. In addition, we investigate the elastic behavior of PBLG with the emphasis on the determination of the persistence length.
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