MOLECULAR-DYNAMICS SIMULATION OF MACROMOLECULAR INTERACTIONS IN SOLUTION - POLY(GAMMA-BENZYL GLUTAMATE) IN DIMETHYLFORMAMIDE AND TETRAHYDROFURAN

We carry out molecular dynamics simulations of the interaction between pairs of short segments of poly(gamma-benzyl glutamate) in dimethylformamide and in tetrahydrofuran as a function of molecular orientation and separation in the range between similar to 1 and similar to 3 nm. We find that the solvation shell structure induced by poly(gamma-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.