{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,6]],"date-time":"2026-05-06T08:13:04Z","timestamp":1778055184894,"version":"3.51.4"},"reference-count":49,"publisher":"MDPI AG","issue":"13","license":[{"start":{"date-parts":[[2023,6,21]],"date-time":"2023-06-21T00:00:00Z","timestamp":1687305600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100006769","name":"Russian Science Foundation","doi-asserted-by":"publisher","award":["19-72-10052"],"award-info":[{"award-number":["19-72-10052"]}],"id":[{"id":"10.13039\/501100006769","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Sensors"],"abstract":"<jats:p>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\u2014biomolecules 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 \u22120.28 eV to \u22121.46 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.<\/jats:p>","DOI":"10.3390\/s23135780","type":"journal-article","created":{"date-parts":[[2023,6,21]],"date-time":"2023-06-21T02:30:51Z","timestamp":1687314651000},"page":"5780","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Adaptive Peptide Molecule as the Promising Highly-Efficient Gas-Sensor Material: In Silico Study"],"prefix":"10.3390","volume":"23","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2531-0131","authenticated-orcid":false,"given":"Alexander A.","family":"Petrunin","sequence":"first","affiliation":[{"name":"Institute of Physics, Saratov State University, Astrakhanskaya Street 83, 410012 Saratov, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4264-7147","authenticated-orcid":false,"given":"Maxim K.","family":"Rabchinskii","sequence":"additional","affiliation":[{"name":"Ioffe Institute, Politekhnicheskaya Street 26, 194021 Saint Petersburg, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0372-1802","authenticated-orcid":false,"given":"Victor V.","family":"Sysoev","sequence":"additional","affiliation":[{"name":"Department of Physics, Yuri Gagarin State Technical University of Saratov, Polytechnicheskaya Street 77, 410054 Saratov, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5670-2058","authenticated-orcid":false,"given":"Olga E.","family":"Glukhova","sequence":"additional","affiliation":[{"name":"Institute of Physics, Saratov State University, Astrakhanskaya Street 83, 410012 Saratov, Russia"},{"name":"Laboratory of Biomedical Nanotechnology, I.M. Sechenov First Moscow State Medical University, Trubetskaya Street 8-2, 119991 Moscow, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2023,6,21]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"97","DOI":"10.1016\/j.eswa.2019.05.014","article-title":"The Internet of Things: Review and theoretical framework","volume":"133","author":"Nord","year":"2019","journal-title":"Expert Syst. Appl."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/j.ijresmar.2016.11.003","article-title":"The Internet-of-Things: Review and research directions","volume":"34","author":"Ng","year":"2017","journal-title":"Int. J. Res. 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