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We performed molecular dynamics simulations of a library of O6-meG:C and G:C base paired dsDNA and introduced a statistical framework to identify key characteristics that distinguish the lesion from undamaged DNA. The simulations indicate significantly increased bending flexibility of O6-meG containing strands and show that the structural signature is localized to the lesion and not spread over flanking residues. Both the lesion and its base pair are disrupted in a manner that is largely independent of sequence, creating detectable structural signatures on both strands. This bilateral detectability may provide repair enzymes with redundant structural cues. By identifying key features from a large pool of descriptors, the employed analysis protocol may be more widely useful.<\/jats:p>","DOI":"10.1021\/acs.jpcb.6c04960","type":"journal-article","created":{"date-parts":[[2026,9,11]],"date-time":"2026-09-11T10:01:31Z","timestamp":1789120891000},"page":"9886-9896","source":"Crossref","is-referenced-by-count":0,"title":["Structural Signatures\nof the O6-Methylguanine\nLesion: A Multi-Method Feature Selection Analysis of Molecular Dynamics\nSimulations"],"prefix":"10.1021","volume":"130","author":[{"given":"Emmanuel Ekukole","family":"Eni","sequence":"first","affiliation":[{"name":"University of South Florida , , 4202 East Fowler Avenue, CHE 205 , , ,","place":["Tampa, Florida, United States, 33620"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8950-1850","authenticated-orcid":true,"given":"Arjan","family":"van der Vaart","sequence":"additional","affiliation":[{"name":"University of South Florida , , 4202 East Fowler Avenue, CHE 205 , , ,","place":["Tampa, Florida, United States, 33620"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,11]]},"reference":[{"key":"2026092408094824700_cit1","doi-asserted-by":"publisher","first-page":"125","DOI":"10.1080\/10409238.2020.1869173","article-title":"The complexity and regulation of\nrepair of alkylation damage to nucleic acids","volume":"56","author":"Tsao","year":"2021","journal-title":"Crit. 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