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On an industrial scale, amine\u2010based solvents are extensively employed for CO<jats:sub>2<\/jats:sub> capture through chemisorption. Nevertheless, this method is marked by the high cost associated with solvent regeneration, high vapor pressure, and the corrosive and toxic attributes of by\u2010products, such as nitrosamines. An alternative approach is the biomimicry of sustainable materials that have strong affinity and selectivity for CO<jats:sub>2<\/jats:sub>. Bioinspired approaches, such as those based on naturally occurring amino acids, have been proposed for direct air capture methodologies. In this study, we present a database consisting of 960\u2005dipeptide molecular structures, composed of the 20\u2005naturally occurring amino acids. Those structures were analyzed with a novel computational workflow presented in this work that considers certain interaction sites that determine CO<jats:sub>2<\/jats:sub> affinity. Density functional theory (DFT) and symmetry\u2010adapted perturbation theory (SAPT) computations were performed for the calculation of CO<jats:sub>2<\/jats:sub> interaction energies, which allowed to limit our search space to 400\u2005unique dipeptide structures. Using this computational workflow, we provide statistical insights into dipeptides and their affinity for CO<jats:sub>2<\/jats:sub> binding, as well as design principles that can further enhance CO<jats:sub>2<\/jats:sub> capture through cooperative binding.<\/jats:p>","DOI":"10.1002\/cphc.202400498","type":"journal-article","created":{"date-parts":[[2024,11,28]],"date-time":"2024-11-28T12:28:25Z","timestamp":1732796905000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["<i>In Silico<\/i> Screening of CO<sub>2<\/sub>\u2010Dipeptide Interactions for Bioinspired Carbon Capture"],"prefix":"10.1002","volume":"26","author":[{"given":"Amarachi G.","family":"Sylvanus","sequence":"first","affiliation":[{"name":"Department of Chemistry University of Tennessee  37996 Knoxville Tennessee United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Grier M.","family":"Jones","sequence":"additional","affiliation":[{"name":"Department of Chemistry University of Tennessee  37996 Knoxville Tennessee United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Radu","family":"Custelcean","sequence":"additional","affiliation":[{"name":"Chemical Sciences Division Oak Ridge National Laboratory  37830-6119 Oak Ridge Tennessee United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7439-3850","authenticated-orcid":false,"given":"Konstantinos D.","family":"Vogiatzis","sequence":"additional","affiliation":[{"name":"Department of Chemistry University of Tennessee  37996 Knoxville Tennessee United States"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2024,12,12]]},"reference":[{"key":"e_1_2_8_1_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7EE02342A"},{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-chembioeng-092120-023936"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1155\/2013\/473584"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.petlm.2016.11.001"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.7b03021"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.3109\/14756366.2012.761608"},{"key":"e_1_2_8_7_1","first-page":"162","volume-title":"A Biomimetic Route to Environmentally Friendly Co\u2082 Sequestration: Catalyst Immobilization","author":"Simsek-Ege F. 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