Adaptive Peptide Molecule as the Promising Highly-Efficient Gas-Sensor Material: In Silico Study
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...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-06-01
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| Series: | Sensors |
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| Online Access: | https://www.mdpi.com/1424-8220/23/13/5780 |
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| author | Alexander A. Petrunin Maxim K. Rabchinskii Victor V. Sysoev Olga E. Glukhova |
| author_facet | Alexander A. Petrunin Maxim K. Rabchinskii Victor V. Sysoev Olga E. Glukhova |
| author_sort | Alexander A. Petrunin |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-11T01:29:33Z |
| format | Article |
| id | doaj.art-9ca7f8175a0d48a6ac50d6c0a5b6e156 |
| institution | Directory Open Access Journal |
| issn | 1424-8220 |
| language | English |
| last_indexed | 2024-03-11T01:29:33Z |
| publishDate | 2023-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Sensors |
| spelling | doaj.art-9ca7f8175a0d48a6ac50d6c0a5b6e1562023-11-18T17:26:39ZengMDPI AGSensors1424-82202023-06-012313578010.3390/s23135780Adaptive Peptide Molecule as the Promising Highly-Efficient Gas-Sensor Material: In Silico StudyAlexander A. Petrunin0Maxim K. Rabchinskii1Victor V. Sysoev2Olga E. Glukhova3Institute of Physics, Saratov State University, Astrakhanskaya Street 83, 410012 Saratov, RussiaIoffe Institute, Politekhnicheskaya Street 26, 194021 Saint Petersburg, RussiaDepartment of Physics, Yuri Gagarin State Technical University of Saratov, Polytechnicheskaya Street 77, 410054 Saratov, RussiaInstitute of Physics, Saratov State University, Astrakhanskaya Street 83, 410012 Saratov, RussiaGas 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.https://www.mdpi.com/1424-8220/23/13/5780peptideanalytegas sensorsDFTB methodbinding energyelectron density |
| spellingShingle | Alexander A. Petrunin Maxim K. Rabchinskii Victor V. Sysoev Olga E. Glukhova Adaptive Peptide Molecule as the Promising Highly-Efficient Gas-Sensor Material: In Silico Study Sensors peptide analyte gas sensors DFTB method binding energy electron density |
| title | Adaptive Peptide Molecule as the Promising Highly-Efficient Gas-Sensor Material: In Silico Study |
| title_full | Adaptive Peptide Molecule as the Promising Highly-Efficient Gas-Sensor Material: In Silico Study |
| title_fullStr | Adaptive Peptide Molecule as the Promising Highly-Efficient Gas-Sensor Material: In Silico Study |
| title_full_unstemmed | Adaptive Peptide Molecule as the Promising Highly-Efficient Gas-Sensor Material: In Silico Study |
| title_short | Adaptive Peptide Molecule as the Promising Highly-Efficient Gas-Sensor Material: In Silico Study |
| title_sort | adaptive peptide molecule as the promising highly efficient gas sensor material in silico study |
| topic | peptide analyte gas sensors DFTB method binding energy electron density |
| url | https://www.mdpi.com/1424-8220/23/13/5780 |
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