Computational modeling of nanoplastic particles for polymer-binding peptide interactions at atomistic resolution

Ren Yingqian; Wang Mingyu; Li Jipeng; Xiao Xingqing

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Computational modeling of nanoplastic particles for polymer-binding peptide interactions at atomistic resolution

Updated：2026-09-17

- Computational modeling of nanoplastic particles for polymer-binding peptide interactions at atomistic resolution
- Chinese Journal of Chemical Engineering Vol. 95, Issue 7, Pages: 217-225(2026)
- Affiliations：
  
  School of Chemistry and Chemical Engineering, Hainan University, Haikou 570228, China
  School of Marine Sciences, Hainan University, Haikou 570228, China
- Author bio：
  
  *Corresponding authors. E-mail addresses:lijipeng@hainanu.edu.cn(J. Li)
  *Corresponding authors. E-mail addresses:xqxiao@hainanu.edu.cn(X. Xiao).
- Funds：
- DOI：
  CLC：
- Received：03 November 2025，
  
  Revised：2026-01-27，
  
  Accepted：28 January 2026，
  
  Online First：15 April 2026，
  
  Published：2026-07
- Accepted：
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Ren Yingqian, Wang Mingyu, Li Jipeng, et al. Computational modeling of nanoplastic particles for polymer-binding peptide interactions at atomistic resolution[J]. Chinese Journal of Chemical Engineering, 2026, 95(7): 217-225.
DOI：

Ren Yingqian, Wang Mingyu, Li Jipeng, et al. Computational modeling of nanoplastic particles for polymer-binding peptide interactions at atomistic resolution[J]. Chinese Journal of Chemical Engineering, 2026, 95(7): 217-225. DOI：

摘要

Abstract

Investigating the specific interactions between polymers and functional peptides allows for the rational discovery of polymer-binding peptides. These peptides can be applied to capture dispersed and dissolved nanoplastic particles in water. Molecular dynamics (MD) simulations require that the force field accurately describe the polymers' physicochemical properties. This study utilized the generalized AMBER force field 2 (GAFF2) to simulate the folding conformations of three common polymer chains―polyethylene (PE)

polypropylene (PP)

and polystyrene (PS) ― in an aqueous solution. The power law relationship between the radius of gyration and chain length was calculated to compare theoretical predictions. Additionally

the density and heat capacity of polymer melts were simulated and compared with experimental measurements. The simulation results confirmed the reliability of the GAFF2 in describing polymers. Subsequently

we examined molecular interactions between nanoplastic particles and polymer-binding peptides in the explicit-solvent MD simulations. Binding free energy calculations revealed that theHNKSSPLTAALPpeptide exhibited the strong affinity for PE particles

followed by the TSDIKSRSPHHRpeptide for PP particles

and the HWGMWSY peptide for PS particles. van der Waals interactions are essential for the specific recognition of molecules between peptides and polymers.

关键词

Keywords

references

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