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

• Published in: Sensors (Basel, Switzerland) Vol. 23; no. 13; p. 5780
• Main Authors: Petrunin, Alexander A., Rabchinskii, Maxim K., Sysoev, Victor V., Glukhova, Olga E.
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 21.06.2023; MDPI
• Subjects: Adsorption; Amino acids; analyte; Approximation; binding energy; Carbon; Computer simulation; DFTB method; electron density; Energy; Force and energy; gas sensors; Gases; Graphene; Internet of Things; Machine learning; Methods; Methyl salicylate; Nanomaterials; Nanoparticles; Pattern recognition systems; peptide; Peptides; Sensors; Software; VOCs; Volatile organic compounds; Russia; DFTB method; peptide; gas sensors; adsorption center; analyte; electron density; local minimum of energy; binding energy
• ISSN: 1424-8220; 1424-8220
• DOI: 10.3390/s23135780

Gas sensors are currently employed in various applications in fields such as medicine, ecology, and food processing, and serve as monitoring tools for the protection of human health, safety, and quality of life. Herein, we discuss a promising direction in the research and development of gas sensors based on peptides—biomolecules with high selectivity and sensitivity to various gases. Thanks to the technique developed in this work, which uses a framework based on the density-functional tight-binding theory (DFTB), the most probable adsorption centers were identified and used to describe the interaction of some analyte molecules with peptides. The DFTB method revealed that the physical adsorption of acetone, ammonium, benzene, ethanol, hexane, methanol, toluene, and trinitrotoluene had a binding energy in the range from −0.28 eV to −1.46 eV. It was found that peptides may adapt to the approaching analyte by changing their volume up to a maximum value of approx. 13%, in order to confine electron clouds around the adsorbed molecule. Based on the results obtained, the prospects for using the proposed peptide configurations in gas sensor devices are good.