Hybrid polarizable simulations of a conventional hydrophobic polyelectrolyte. Toward a theoretical tool for green science innovation

Hybrid modeling approaches based on all-atom force fields to handle a solute and coarse-grained models account for the solvent are promising numerical tools that can be used understand properties of large multi-components solutions thus speed up development new industrial products obey standard green sustainable chemistry. Here, we discuss ability full polarizable hybrid approach coupled molecular dynamics scheme model behavior in aqueous phase at infinite dilution conditions hydrophobic polyelectrolyte polymer whose charge is neutralized by explicit counterions. Beyond picture governed an interplay between opposite intra-polyelectrolyte inter-polyelectrolyte/counterion Coulombic effects, our simulations show key role played both intra-solute polarization effects long range solute/solvent electrostatics stabilize compact globular conformations polyelectrolyte. Our theoretical tool well suited digital strategies accelerating innovation science, instance.