Laboratoire de Biologie Structurale et Radiobiologie, Service de Bioénergétique, Biologie Structurale et Mécanismes, Institut Joliot, CEA Saclay, F-91191 Gif sur Yvette Cedex, France.
L'Oréal Research and Innovation, Aulnay-Sous-Bois, France.
J Chem Phys. 2021 Sep 21;155(11):114903. doi: 10.1063/5.0056508.
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.
基于全原子力场的混合建模方法来处理溶质，以及粗粒化模型来考虑溶剂，是很有前途的数值工具，可以用于理解大尺寸多组分溶液的性质，从而加速符合绿色和可持续化学标准的新型工业产品的开发。在这里，我们讨论了一种全极化混合方法与标准分子动力学方案相结合的能力，以模拟在水溶液中和无限稀释条件下，一种带电荷被显式抗衡离子中和的标准疏水聚合物电解质的行为。除了由相反的内聚电解质和聚电解质/抗衡离子库仑相互作用之间的相互作用控制的聚合物电解质行为的标准图像之外，我们的模拟显示了内溶质极化效应和长程溶质/溶剂静电相互作用在稳定该聚合物电解质的紧凑球状构象方面的关键作用。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策略等。
