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

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传统疏水聚电解质的混合极化模拟。迈向绿色科学创新的理论工具

混合建模方法的基础上全部-原子处理溶质的力场和考虑溶剂的粗粒度模型是很有前途的数值工具，可用于了解大型和多组分解决方案的特性，从而加快符合标准的新工业产品的开发绿色和可持续化学。在这里，我们讨论了与标准分子动力学方案耦合的完全可极化混合方法的能力，以模拟水相中的行为以及在标准疏水性聚电解质聚合物的无限稀释条件下，其电荷被显性反离子中和。除了由相反的内部聚电解质和内部聚电解质/反离子库仑效应之间的相互作用控制的聚电解质行为的标准图片之外，我们的模拟显示了溶质内极化效应和长程溶质/溶剂静电在稳定该聚电解质的致密球状构象方面发挥的关键作用。因此，我们的全极化混合建模方法是一种新的理论工具，非常适合用于加速绿色科学创新的数字战略。