{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,19]],"date-time":"2026-01-19T11:59:45Z","timestamp":1768823985987,"version":"3.49.0"},"reference-count":51,"publisher":"MDPI AG","issue":"11","license":[{"start":{"date-parts":[[2024,11,19]],"date-time":"2024-11-19T00:00:00Z","timestamp":1731974400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Pukyong National University"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Biomolecules"],"abstract":"<jats:p>Alcohol dehydrogenases (ADHs) are critical enzymes involved in the oxidation of alcohols, contributing to various metabolic pathways across organisms. This study investigates type I functional divergence within three ADH1 families: Saccharomyces cerevisiae (PDB ID: 4W6Z), Gadus morhua (PDB ID: 1CDO), and Homo sapiens (PDB ID: 1HDX). Understanding the molecular evolution and mechanisms underlying functional divergence of ADHs is essential for comprehending their adaptive significance. For this purpose, we performed a computational analysis that included structural characterization of ADHs through three-dimensional modeling, site-specific analysis to evaluate selective pressures and evolutionary constraints, and network analysis to elucidate relationships between structural features and functional divergence. Our findings indicate substantial variations in evolutionary and structural adaptations among the ADH families.<\/jats:p>","DOI":"10.3390\/biom14111473","type":"journal-article","created":{"date-parts":[[2024,11,19]],"date-time":"2024-11-19T11:58:07Z","timestamp":1732017487000},"page":"1473","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Computational Study of Network and Type-I Functional Divergence in Alcohol Dehydrogenase Enzymes Across Species Using Molecular Dynamics Simulation"],"prefix":"10.3390","volume":"14","author":[{"ORCID":"https:\/\/orcid.org\/0009-0007-9014-8058","authenticated-orcid":false,"given":"Suhyun","family":"Park","sequence":"first","affiliation":[{"name":"Department of Physics, Pukyong National University, Busan 48513, Republic of Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0009-0007-6101-6451","authenticated-orcid":false,"given":"Petrina","family":"Jebamani","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering, Pusan National University, Busan 46241, Republic of Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yeon Gyo","family":"Seo","sequence":"additional","affiliation":[{"name":"Department of Physics, Pukyong National University, Busan 48513, Republic of Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5794-9477","authenticated-orcid":false,"given":"Sangwook","family":"Wu","sequence":"additional","affiliation":[{"name":"Department of Physics, Pukyong National University, Busan 48513, Republic of Korea"},{"name":"PharmCADD, 1102-ho, 60, Centum Jungang-ro, Haeundae-gu, Busan 48059, Republic of Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2024,11,19]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Weiner, H., Maser, E., Crabb, D.W., and Lindahl, R. 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