{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,18]],"date-time":"2026-10-18T17:00:22Z","timestamp":1792342822865,"version":"4.4.0"},"reference-count":109,"publisher":"MDPI AG","issue":"4","license":[{"start":{"date-parts":[[2026,3,29]],"date-time":"2026-03-29T00:00:00Z","timestamp":1774742400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"crossref","award":["22375028"],"award-info":[{"award-number":["22375028"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"crossref"}]},{"award":["22375028"],"award-info":[{"award-number":["22375028"]}],"id":[{"id":"https:\/\/ror.org\/01h0zpd94","id-type":"ROR","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100007129","name":"Natural Science Foundation of Shandong Province","doi-asserted-by":"crossref","award":["ZR2023QB247"],"award-info":[{"award-number":["ZR2023QB247"]}],"id":[{"id":"10.13039\/501100007129","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100007129","name":"Natural Science Foundation of Shandong Province","doi-asserted-by":"crossref","award":["ZR2023QB302"],"award-info":[{"award-number":["ZR2023QB302"]}],"id":[{"id":"10.13039\/501100007129","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Gels"],"abstract":"<jats:p>Hydrogels and nanocomposite\u2212enhanced hydrogels, owing to their high\u2212water content, excellent biocompatibility, and mechanical flexibility, have demonstrated broad application prospects in tissue engineering, drug delivery, and flexible electronics. With the continuous advancement of computational power, molecular dynamics (MD) simulations have increasingly become an important tool for characterizing nanocomposite materials and hydrogel systems. This approach enables the capture of structural evolution at the atomic\/molecular scale and provides mechanistic insights into deformation behaviors and interaction mechanisms under external stimuli such as mechanical force, temperature, and electric fields. This review is organized around the central framework of \u201cstructural construction\u2013interfacial regulation\u2212responsive behavior\u2013dynamic evolution\u201d, and systematically summarizes the recent progress in the application of molecular dynamics and multiscale simulation methods to hydrogels and nanocomposite hydrogels. The systems discussed mainly include synthetic polymer-based hydrogels, natural polymer\u2212based hydrogels, peptide\/protein\u2212based hydrogels, and nanocomposite hydrogels. Particular emphasis is placed on modeling strategies and force\u2212field selection principles for describing atomic interactions in various nanocomposite hydrogel systems. In addition, the important applications of multiscale simulation strategies in elucidating the interfacial behavior of hydrogels and the mechanisms underlying their dynamic responses under nonequilibrium conditions are also discussed. Finally, future development trends are outlined, including multiscale coupled simulations, closed\u2212loop correction between experiments and simulations, and data\u2212driven modeling strategies for the precise design and performance prediction of complex hydrogel systems.<\/jats:p>","DOI":"10.3390\/gels12040288","type":"journal-article","created":{"date-parts":[[2026,3,30]],"date-time":"2026-03-30T08:22:36Z","timestamp":1774858956000},"page":"288","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Advances in Molecular Dynamics Simulations for Hydrogels and Nanocomposite-Reinforced Hydrogels: Multiscale Simulation Strategies and Future Directions"],"prefix":"10.3390","volume":"12","author":[{"given":"Lanlan","family":"Wang","sequence":"first","affiliation":[{"name":"School of Chemical Engineering, Jilin University of Chemical Technology, Jilin 132021, China"},{"name":"Shandong Engineering Research Center of Novel Pharmaceutical Excipients, Sustained and Controlled Release Preparations, College of Health and Medicine, Dezhou University, Decheng District, Dezhou 253023, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1388-0065","authenticated-orcid":false,"given":"Xiangling","family":"Gu","sequence":"additional","affiliation":[{"name":"Shandong Engineering Research Center of Novel Pharmaceutical Excipients, Sustained and Controlled Release Preparations, College of Health and Medicine, Dezhou University, Decheng District, Dezhou 253023, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yanyan","family":"Zhao","sequence":"additional","affiliation":[{"name":"Shandong Engineering Research Center of Novel Pharmaceutical Excipients, Sustained and Controlled Release Preparations, College of Health and Medicine, Dezhou University, Decheng District, Dezhou 253023, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jinju","family":"Tian","sequence":"additional","affiliation":[{"name":"Shandong Engineering Research Center of Novel Pharmaceutical Excipients, Sustained and Controlled Release Preparations, College of Health and Medicine, Dezhou University, Decheng District, Dezhou 253023, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiaokun","family":"Ma","sequence":"additional","affiliation":[{"name":"School of Chemical Engineering, Jilin University of Chemical Technology, Jilin 132021, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7052-1018","authenticated-orcid":false,"given":"Mingqiong","family":"Tong","sequence":"additional","affiliation":[{"name":"Shandong Engineering Research Center of Novel Pharmaceutical Excipients, Sustained and Controlled Release Preparations, College of Health and Medicine, Dezhou University, Decheng District, Dezhou 253023, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,3,29]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"8091","DOI":"10.1021\/acssuschemeng.4c00647","article-title":"Flexible Wood-Based Janus Hydrogel for Nasal Infection","volume":"12","author":"He","year":"2024","journal-title":"ACS Sustain. 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