Adaptive Peptide Molecule as the Promising Highly-Efficient Gas-Sensor Material: In Silico Study

Area of Science:

• Materials Science
• Biotechnology
• Computational Chemistry

Background:

• Gas sensors are vital for health, safety, and environmental monitoring across medicine, ecology, and food industries.
• Peptides, as biomolecules, offer high selectivity and sensitivity, presenting a promising avenue for advanced gas sensor development.

Purpose of the Study:

• To investigate the potential of peptide-based materials for gas sensing applications.
• To computationally model and understand the interaction mechanisms between various gas molecules and peptides.

Main Methods:

• Utilized the density-functional tight-binding theory (DFTB) framework to identify probable adsorption centers on peptides.
• Simulated the physical adsorption of common volatile organic compounds and other gases onto peptide structures.

Main Results:

• DFTB calculations determined binding energies for acetone, ammonium, benzene, ethanol, hexane, methanol, toluene, and trinitrotoluene adsorption on peptides, ranging from -0.28 eV to -1.46 eV.
• Observed that peptides can undergo significant volume changes (up to 13%) to accommodate and bind gas molecules, indicating adaptive structural properties.

Conclusions:

• The study demonstrates the feasibility of using peptides in gas sensor devices due to their selective binding and adaptive structural capabilities.
• Peptide-based gas sensors represent a promising technology for sensitive and selective detection of a wide range of analytes.