Computer simulation of macromolecular systems with amphiphilic monomer units: Biomimetic models

The review presents the basic models used to analyze the self-assembly of protein macromolecules and the main results of studying the self-organization of macromolecules in terms of the concepts of amphiphilicity of an individual monomer unit. The features of the coil-globule transition of these macro-molecules in solutions with different concentrations are described in terms of the statistics of the distribution of monomer units and chain rigidity. It is shown that this model is efficient for interpreting and analyzing experimental data for the study of synthetic and biological macromolecules.     

Computer simulation analysis of microstructure formation in monomer and polymer blends involving a glassy component

Monte Carlo and molecular dynamics simulations are performed for low-molecular-weight and polymeric A/B mixtures with a glassy component A. The possibility of a glass transition in the microregions enriched with A-molecules is taken into account by introducing a “freezing constraint”. Two types of this constraint are considered in the present paper: either the diffusion motion of a given A-particle is stopped if the concentration of A-units in some sphere around a given particle is larger than a certain critical value (constraint of G-type), or it is stopped if the concentration of “plasticizing” B-molecules in this sphere is lower than a certain critical value (constraint of P-type). It is shown that even for athermal A/B blends a “freezing constraint” of both types leads to the formation of well-separated microsegregated clusters of glassy A-units. The type of the final microstructure depends essentially on the type and the effective radius of the “freezing constraint”; both “frozen-in” and equilibrium microdomain structures can emerge.