{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T18:07:57Z","timestamp":1785434877588,"version":"3.56.0"},"reference-count":156,"publisher":"MDPI AG","issue":"8","license":[{"start":{"date-parts":[[2026,4,16]],"date-time":"2026-04-16T00:00:00Z","timestamp":1776297600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100012190","name":"Ministry of Science and Higher Education of the Russian Federation","doi-asserted-by":"publisher","award":["075-15-2025-474"],"award-info":[{"award-number":["075-15-2025-474"]}],"id":[{"id":"10.13039\/501100012190","id-type":"DOI","asserted-by":"publisher"}]},{"award":["075-15-2025-474"],"award-info":[{"award-number":["075-15-2025-474"]}],"id":[{"id":"https:\/\/ror.org\/00ghqgy32","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>Neuropsychiatric diseases are characterized by complex molecular underpinnings that remain challenging to fully elucidate. Molecular dynamics (MD) simulations have emerged as a powerful computational tool, providing a crucial bridge between static genetic data and the dynamic functional consequences of molecular alterations. This review offers a comprehensive overview of the application of MD simulations in studying the molecular basis of neuropsychiatric disorders. We highlight key applications, including the assessment of mutation pathogenicity in disease-associated proteins, the influence of post-translational modifications on protein function, folding, misfolding, and aggregation, and the characterization of psychopharmacological drug\u2013target interactions at atomic resolution. Through relevant examples from research on psychiatric and neurodegenerative diseases, we illustrate how these computational methods are implemented to gain mechanistic insights. Importantly, this review traces the historical development of MD simulations in biological applications, critically examines the method\u2019s limitations, and outlines future perspectives for simulating long-timescale physiological processes, large molecular ensembles, and even whole-cell environments. Ultimately, this work highlights MD simulations as a useful and complementary tool for modern neuropsychiatry research, capable of revealing disease mechanisms and guiding the development of novel therapeutic strategies.<\/jats:p>","DOI":"10.3390\/ijms27083563","type":"journal-article","created":{"date-parts":[[2026,4,16]],"date-time":"2026-04-16T14:05:36Z","timestamp":1776348336000},"page":"3563","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Molecular Modeling of the Pathogenetic Mechanisms of Neuropsychiatric Disorders"],"prefix":"10.3390","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0009-0008-2422-5462","authenticated-orcid":false,"given":"Amal","family":"Abdurazakov","sequence":"first","affiliation":[{"name":"Mental Health Research Center, Kashirskoe Sh. 34, Moscow 115522, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6659-9851","authenticated-orcid":false,"given":"Dmitrii A.","family":"Abashkin","sequence":"additional","affiliation":[{"name":"Mental Health Research Center, Kashirskoe Sh. 34, Moscow 115522, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3927-9286","authenticated-orcid":false,"given":"Ekaterina V.","family":"Semina","sequence":"additional","affiliation":[{"name":"Mental Health Research Center, Kashirskoe Sh. 34, Moscow 115522, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yulia A.","family":"Chaika","sequence":"additional","affiliation":[{"name":"Mental Health Research Center, Kashirskoe Sh. 34, Moscow 115522, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vera E.","family":"Golimbet","sequence":"additional","affiliation":[{"name":"Mental Health Research Center, Kashirskoe Sh. 34, Moscow 115522, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,4,16]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"876","DOI":"10.1126\/science.aat4346","article-title":"Single-Particle Cryo-EM\u2014How Did It Get Here and Where Will It Go","volume":"361","author":"Cheng","year":"2018","journal-title":"Science"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"323","DOI":"10.1016\/j.jmb.2015.11.028","article-title":"New Views of Functionally Dynamic Proteins by Solution NMR Spectroscopy","volume":"428","author":"Kay","year":"2016","journal-title":"J. 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