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In particular, we infer the existence and nature of electrostatically driven noncovalent interactions by examining the relative probability of supramolecular configurations with and without electrostatic interactions. Then, using Laplacian eigenmaps clustering, we identify hydrogen bonding motifs in hydrogen fluoride, water, and methanol. The hydrogen bonding motifs that we identify support traditional geometric criteria.<\/jats:p>","DOI":"10.1063\/5.0231711","type":"journal-article","created":{"date-parts":[[2024,11,5]],"date-time":"2024-11-05T11:30:17Z","timestamp":1730806217000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Inferring the existence of hydrogen bonds directly from statistical analysis of molecular dynamics trajectories"],"prefix":"10.1063","volume":"161","author":[{"ORCID":"https:\/\/orcid.org\/0009-0005-9360-2485","authenticated-orcid":false,"given":"Valerii","family":"Chuiko","sequence":"first","affiliation":[{"name":"Chemistry and Chemical Biology, McMaster University , Hamilton, Ontario L8S 4L8,","place":["Canada"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2605-3883","authenticated-orcid":false,"given":"Paul W.","family":"Ayers","sequence":"additional","affiliation":[{"name":"Chemistry and Chemical Biology, McMaster University , Hamilton, Ontario L8S 4L8,","place":["Canada"]}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2024,11,5]]},"reference":[{"key":"2024110511301026700_c1","doi-asserted-by":"publisher","DOI":"10.1002\/9780470015902.a0003011.pub2","article-title":"Hydrogen bonds in proteins: Role and strength","volume-title":"eLS","year":"2010"},{"key":"2024110511301026700_c2","doi-asserted-by":"publisher","first-page":"563","DOI":"10.1038\/267563a0","article-title":"Hydrogen bond","volume":"267","year":"1977","journal-title":"Nature"},{"key":"2024110511301026700_c3","doi-asserted-by":"publisher","first-page":"4601","DOI":"10.1021\/j100165a007","article-title":"Hydrogen bonds as design elements in organic chemistry","volume":"95","year":"1991","journal-title":"J.\u00a0Phys. 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