{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,7]],"date-time":"2025-12-07T05:23:56Z","timestamp":1765085036523,"version":"3.46.0"},"reference-count":91,"publisher":"MDPI AG","issue":"12","license":[{"start":{"date-parts":[[2025,12,5]],"date-time":"2025-12-05T00:00:00Z","timestamp":1764892800000},"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":"crossref","award":["25-23-00530"],"award-info":[{"award-number":["25-23-00530"]}],"id":[{"id":"10.13039\/501100006769","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>Non-covalent contacts play a significant role in binding between fragments in supramolecular assemblies. Understanding the non-covalent binding capabilities of closo-borate anions and their derivatives is a significant research challenge, due to their ability to interact with biomolecules. The present work was focused on the theoretical study of non-covalent complexes between glycine and closo-borate anions [BnHn\u22121X]y\u2212 (X = H, NH3, OH, SH, F; n = 10, 12; y = 1, 2). The main binding patterns between glycine and cluster systems were defined, and the effect of the exo-polyhedral substituent on the stability of non-covalent complexes was analysed. Complexes based on ammonium and hydroxy derivatives of closo-borate anions [BnHn\u22121X]y\u2212 (X = NH3, OH; n = 10, 12; y = 1, 2) were the most stable among all the derivatives considered. The findings of this work can be applied to the design of non-covalent complexes of closo-borate systems with biomolecules.<\/jats:p>","DOI":"10.3390\/computation13120285","type":"journal-article","created":{"date-parts":[[2025,12,5]],"date-time":"2025-12-05T10:50:38Z","timestamp":1764931838000},"page":"285","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Theoretical Insight into Non-Covalent Complexes of Closo-Borate Anions [BnHn\u22121X]y\u2212 with Glycine"],"prefix":"10.3390","volume":"13","author":[{"given":"Ilya N.","family":"Klyukin","sequence":"first","affiliation":[{"name":"Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii Pr-t, 31, 117907 Moscow, Russia"}]},{"ORCID":"https:\/\/orcid.org\/0009-0002-5373-4035","authenticated-orcid":false,"given":"Anastasia V.","family":"Kolbunova","sequence":"additional","affiliation":[{"name":"Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii Pr-t, 31, 117907 Moscow, Russia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9913-5324","authenticated-orcid":false,"given":"Alexander S.","family":"Novikov","sequence":"additional","affiliation":[{"name":"Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii Pr-t, 31, 117907 Moscow, Russia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5958-7350","authenticated-orcid":false,"given":"Alexandra A.","family":"Klyukina","sequence":"additional","affiliation":[{"name":"Winogradsky Institute of Microbiology, Federal Research Centre of Biotechnology, Russian Academy of Sciences, 60 Let Oktjabrja Pr-t, 7, Bld. 2, 117312 Moscow, Russia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4475-124X","authenticated-orcid":false,"given":"Konstantin Y.","family":"Zhizhin","sequence":"additional","affiliation":[{"name":"Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii Pr-t, 31, 117907 Moscow, Russia"}]},{"given":"Nikolay T.","family":"Kuznetsov","sequence":"additional","affiliation":[{"name":"Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii Pr-t, 31, 117907 Moscow, Russia"}]}],"member":"1968","published-online":{"date-parts":[[2025,12,5]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"143","DOI":"10.1021\/cr9900331","article-title":"Noncovalent Interactions: A Challenge for Experiment and Theory","volume":"100","author":"Hobza","year":"2000","journal-title":"Chem. 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