{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,10]],"date-time":"2026-07-10T04:19:33Z","timestamp":1783657173574,"version":"3.55.0"},"reference-count":40,"publisher":"MDPI AG","issue":"13","license":[{"start":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T00:00:00Z","timestamp":1782864000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>Hydrocarbon biodegradation in cold environments is constrained not only by microbial catabolic capacity but also by interfacial access to poorly soluble substrates and by the way remediation materials interact with microbial envelope-related structures. This study presents an uncertainty-aware low-temperature computational screening workflow for prioritizing functionalized oxide surface-patch models that may favor hydrocarbon association while avoiding excessive perturbation of simplified microbial-interface proxies. Twelve finite oxide\u2013ligand candidates derived from TiO2, ZnO, and CeO2 patches functionalized with bare, catechol, glycerol, or citric acid states were evaluated against three hydrocarbon probes, hexane, toluene, and naphthalene, and two microbial-interface proxies. The workflow combined GFN2-xTB geometry optimization and relative interaction-energy screening, clean GFN2-xTB\/ALPB rescoring with rescue tracking, short xTB-MD perturbation analysis, ORCA refinement of selected candidates, sensitivity analysis of ranking parameters, and integrated evidence classification. The analysis supports interfacial selectivity, rather than maximum adsorption strength, as the central design principle. TiO2\u2013catechol and TiO2\u2013glycerol remain experimentally testable primary candidates because their original screening profile combines chemically interpretable hydrocarbon association with comparatively mild microbial-proxy interaction descriptors. ZnO\u2013catechol and ZnO\u2013glycerol emerged as sensitivity-competitive secondary candidates under several scoring assumptions. Completed short xTB-MD trajectories further showed that TiO2\u2013glycerol produced moderate perturbation against the peptide proxy, whereas TiO2\u2013glycerol against NAG and ZnO\u2013catechol against the peptide proxy showed very high proxy displacement. Overall, the workflow provides a transparent prioritization framework for experimental validation.<\/jats:p>","DOI":"10.3390\/nano16130815","type":"journal-article","created":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T16:50:33Z","timestamp":1782924633000},"page":"815","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Low-Temperature xTB\u2013MD\u2013DFT Screening of Functionalized Oxide Surface-Patch Models (TiO2, ZnO, CeO2) for Hydrocarbon Association and Microbial-Proxy Perturbation Assessment in Cold Bioremediation"],"prefix":"10.3390","volume":"16","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5278-719X","authenticated-orcid":false,"given":"Julio","family":"Guerra","sequence":"first","affiliation":[{"name":"Facultad de Ingenier\u00eda en Ciencias Aplicadas, Universidad T\u00e9cnica del Norte, Ibarra 100101, Ecuador"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9037-9306","authenticated-orcid":false,"given":"Johana","family":"Zu\u00f1iga","sequence":"additional","affiliation":[{"name":"Centro de Investigaci\u00f3n Biom\u00e9dica (CENBIO), Facultad de Ciencias de la Salud Eugenio Espejo, Universidad UTE, Quito 170527, Ecuador"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Miguel","family":"Gualoto","sequence":"additional","affiliation":[{"name":"Facultad de Ingenier\u00eda en Ciencias Agropecuarias y Ambientales, Universidad T\u00e9cnica del Norte, Ibarra 100101, Ecuador"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9786-2122","authenticated-orcid":false,"given":"Tania","family":"O\u00f1a","sequence":"additional","affiliation":[{"name":"Facultad de Ingenier\u00eda en Ciencias Agropecuarias y Ambientales, Universidad T\u00e9cnica del Norte, Ibarra 100101, Ecuador"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8151-2785","authenticated-orcid":false,"given":"Marcelo","family":"Cevallos","sequence":"additional","affiliation":[{"name":"Facultad de Ingenier\u00eda en Ciencias Agropecuarias y Ambientales, Universidad T\u00e9cnica del Norte, Ibarra 100101, Ecuador"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,7,1]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"5107","DOI":"10.1128\/AEM.67.11.5107-5112.2001","article-title":"Effects of Low Temperature and Freeze-Thaw Cycles on Hydrocarbon Biodegradation in Arctic Tundra Soil","volume":"67","author":"Eriksson","year":"2001","journal-title":"Appl. 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