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A simulated annealing search followed by optimization and characterization of the candidate structures afforded a total of 746 structurally different dimers held together via 80 different types of intermolecular contacts in 2894 individual non-covalent interactions as concluded from Natural Bond Orbitals (NBO), Quantum Theory of Atoms in Molecules (QTAIM) and Non-Covalent Interactions (NCI) analyses. This large pool of interaction possibilities includes the traditional primary hydrogen bonds and salt bridges which actually dictate the structures of the dimers, as well as the less common secondary hydrogen bonds, exotic X\u22efY (X = C, N, O, S) contacts, and H\u22efH dihydrogen bonds. These interactions are not homogeneous but have rather complex distributions of strengths, interfragment distances and overall stabilities. Judging by their Gibbs bonding energies, most of the structures located here are suitable for experimental detection at room conditions.<\/jats:p>","DOI":"10.3390\/molecules27248665","type":"journal-article","created":{"date-parts":[[2022,12,8]],"date-time":"2022-12-08T02:51:56Z","timestamp":1670467916000},"page":"8665","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Dissecting Bonding Interactions in Cysteine Dimers"],"prefix":"10.3390","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7648-6903","authenticated-orcid":false,"given":"Santiago","family":"G\u00f3mez","sequence":"first","affiliation":[{"name":"Instituto de Qu\u00edmica, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medell\u00edn 050010, Colombia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5430-9228","authenticated-orcid":false,"given":"Sara","family":"G\u00f3mez","sequence":"additional","affiliation":[{"name":"Scuola Normale Superiore, Classe di Scienze, Piazza dei Cavalieri 7, 56126 Pisa, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5649-6979","authenticated-orcid":false,"given":"Jorge","family":"David","sequence":"additional","affiliation":[{"name":"Escuela de Ciencias y Humanidades, Departamento de Ciencias B\u00e1sicas, Universidad Eafit, AA 3300, Medell\u00edn 050022, Colombia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8938-4458","authenticated-orcid":false,"given":"Doris","family":"Guerra","sequence":"additional","affiliation":[{"name":"Instituto de Qu\u00edmica, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medell\u00edn 050010, Colombia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4872-4505","authenticated-orcid":false,"given":"Chiara","family":"Cappelli","sequence":"additional","affiliation":[{"name":"Scuola Normale Superiore, Classe di Scienze, Piazza dei Cavalieri 7, 56126 Pisa, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7866-7791","authenticated-orcid":false,"given":"Albeiro","family":"Restrepo","sequence":"additional","affiliation":[{"name":"Instituto de Qu\u00edmica, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medell\u00edn 050010, Colombia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2022,12,7]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1511","DOI":"10.1021\/ct900005c","article-title":"Conformers of gaseous cysteine","volume":"5","author":"Wilke","year":"2009","journal-title":"J. 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