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

Area of Science:

• Materials Science
• Biophysics
• Computational Chemistry

Background:

• Previous research demonstrated that a three-tyrosine peptide (YYY) forms organic glass upon evaporation, enabling strong substrate adhesion.
• The underlying mechanisms of peptide-induced glass formation and adhesion remain largely unexplored, necessitating further investigation into peptide sequence effects.

Purpose of the Study:

• To elucidate the mechanisms behind peptide-induced organic glass formation and adhesion.
• To explore the structure-property relationships of peptide evaporation products by varying peptide sequences.
• To develop predictive models for peptide evaporation behavior and guide the design of novel organic optical materials.

Main Methods:

• Utilized an optimized evaporation method within molecular dynamics simulations.
• Investigated the role of internal hydrogen bonds and peptide hydrophilicity on glass formation and material properties.
• Developed and validated a machine learning model to predict the evaporation contact angle of peptide products on polydimethylsiloxane (PDMS) substrates.

Main Results:

• YYY evaporation products exhibit abundant internal hydrogen bonds, contributing to amorphous glass state formation.
• Moderate peptide hydrophilicity enhances molecular mobility and self-healing, whereas excessive hydrophilicity leads to a plasticizing effect.
• Increased hydrophilicity correlates with a larger curvature of evaporation products on PDMS substrates.
• The developed machine learning model accurately predicts experimental evaporation contact angles.

Conclusions:

• Internal hydrogen bonds and controlled hydrophilicity are key factors in peptide-based organic glass formation and adhesion.
• Understanding peptide structure-function relationships is crucial for designing custom organic optical devices.
• This study provides insights into peptide self-assembly for advanced material applications.