Dynamics and Machine Learning Reveal the Link between Tripeptide Sequences and Evaporation-Driven Material Properties.

Journal: Nano letters
PMID: 40289375

Abstract

Previous research showed that a peptide composed of three tyrosines (YYY) can turn into organic glass and cause strong adhesion between substrates via evaporation. However, the mechanisms of these processes remain unclear, and the exploration of applications of other peptide sequences is necessary. In this study, an optimized evaporation method was employed in molecular dynamics. It was found that YYY evaporation products possess abundant internal hydrogen bonds, which may facilitate the amorphous glass state formation. Moderate hydrophilicity of a peptide enhances molecular mobility and self-healing ability, while excessive hydrophilicity causes a water plasticizing effect. Stronger hydrophilicity also brings a larger curvature of evaporation products on polydimethylsiloxane (PDMS) substrate. A machine learning model was developed to predict the evaporation contact angle of peptide evaporation products and agrees well with the experiment. This research aims to improve understanding of peptide structure-function relationships and aid in designing custom organic optical devices based on peptide sequences.

Authors

  • Ao Wang
    Key Laboratory of Animal Genetics, Breeding and Reproduction of Shaanxi Province, College of Animal Science and Technology, Northwest A&F University, Yangling, Shaanxi, China.
  • Wenkai Liu
    School of Information Science and Technology, North China University of Technology, Beijing, China.
  • Xiaohan Jin
    State Key Laboratory of Oral Diseases, National Clinical Research Center for Oral Diseases, Department of Orthodontics, West China Hospital of Stomatology, Sichuan University, Chengdu 610041, China.
  • Hecheng Wu
    College of Polymer Science and Engineering, National Key Laboratory of Advanced Polymer Materials, Med-X center for materials, Sichuan University, Chengdu 610065, China.
  • Dongfei Zhang
    College of Polymer Science and Engineering, National Key Laboratory of Advanced Polymer Materials, Med-X center for materials, Sichuan University, Chengdu 610065, China.
  • Xianglong Han
    State Key Laboratory of Oral Diseases, National Clinical Research Center for Oral Diseases, Department of Orthodontics, West China Hospital of Stomatology, Sichuan University, Chengdu 610041, China.
  • Yang Liu
    Department of Computer Science, Hong Kong Baptist University, Hong Kong, China.
  • Zhen Li
    PepsiCo R&D, Valhalla, NY, United States.
  • Mingming Ding
    College of Polymer Science and Engineering, National Key Laboratory of Advanced Polymer Materials, Med-X center for materials, Sichuan University, Chengdu 610065, China.
  • Jiehua Li
    College of Polymer Science and Engineering, National Key Laboratory of Advanced Polymer Materials, Med-X center for materials, Sichuan University, Chengdu 610065, China.
  • Hong Tan
    Department of Pediatrics, Xijing Hospital, The Fourth Military Medical University, Xi'an, Shaanxi, China.

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