Poly-lactic acid is a versatile biopolymer with excellent mechanical and biological properties, making it suitable for various industrial applications. Enantiomeric forms of PLA can self-assemble into macromolecular nanoparticles with tunable functionalities, further enhancing their potential applications. In this study, the solvated behavior of single and multiple chains of enantiomeric forms of native and functionalized PLA chains in different solvents is investigated via MD simulations to understand the molecular level interactions between them. Self-assembled polymeric structures are analyzed based on the evaluation of their radius of gyration and solvent accessible surface area. Molecular interactions between PLA-PLA and PLA-solvent are explored by examining the number of inter-molecular h-bonds, radial distribution functions and PLA-solvent vdW/coulombic interactions. Outcomes provide insights into the comparative stability of PLA enantiomeric forms in different solvents, the role of solvents in self-assembly, the anticipated impact of functionalization on the self-assembly process and the favorability of stereocomplexation in different solvents.

中文翻译：

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通过分子动力学研究不同溶剂条件下 PLA/功能化-PLA 对映异构体的自组装

聚乳酸是一种多功能生物聚合物，具有优异的机械和生物性能，适用于各种工业应用。 PLA 对映体形式可以自组装成具有可调功能的大分子纳米颗粒，进一步增强其潜在应用。在本研究中，通过 MD 模拟研究了天然和功能化 PLA 链对映体形式的单链和多链在不同溶剂中的溶剂化行为，以了解它们之间的分子水平相互作用。基于对自组装聚合物结构的回转半径和溶剂可及表面积的评估来分析自组装聚合物结构。通过检查分子间氢键的数量、径向分布函数和 PLA-溶剂 vdW/库仑相互作用，探索 PLA-PLA 和 PLA-溶剂之间的分子相互作用。结果提供了有关 PLA 对映体形式在不同溶剂中的相对稳定性、溶剂在自组装中的作用、功能化对自组装过程的预期影响以及在不同溶剂中立体络合的有利性的见解。