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A great support toward the highly needed identification of neuroactive drugs comes from computer simulation methods and, in particular, from molecular dynamics (MD). This provides insight into structure\u2013function relationship of a target and predicts structure, dynamics and energetics of ligand\/target complexes under biologically relevant conditions like temperature and physiological saline concentration. Here, we present examples of the predictive power of MD for neuroactive ligands\/target complexes. This brief survey from our own research shows the usefulness of partnerships between academia and industry, and from joint efforts between experimental and theoretical groups.<\/jats:p>","DOI":"10.1042\/bst20190048","type":"journal-article","created":{"date-parts":[[2019,5,13]],"date-time":"2019-05-13T16:05:14Z","timestamp":1557763514000},"page":"909-918","update-policy":"https:\/\/doi.org\/10.1042\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Investigating targets for neuropharmacological intervention by molecular dynamics simulations"],"prefix":"10.1042","volume":"47","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2032-4630","authenticated-orcid":false,"given":"Giulia","family":"Rossetti","sequence":"first","affiliation":[{"name":"Institute for Advanced Simulations (IAS)-5\/Institute for Neuroscience and Medicine (INM)-9, Forschungszentrum J\u00fclich, 52428 J\u00fclich, Germany"},{"name":"J\u00fclich Supercomputing Center (JSC), Forschungszentrum J\u00fclich, 52428 J\u00fclich, Germany"},{"name":"RWTH Aachen University, University Hospital Aachen, RWTH Aachen University, 52078 Aachen, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Achim","family":"Kless","sequence":"additional","affiliation":[{"name":"Gr\u00fcnenthal Innovation, Translational Science & Intelligence, Gr\u00fcnenthal GmbH, 52078 Aachen, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Luhua","family":"Lai","sequence":"additional","affiliation":[{"name":"College of Chemistry and Molecular Engineering & Center for Quantitative Biology, Peking University, Beijing 100871, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Tiago F.","family":"Outeiro","sequence":"additional","affiliation":[{"name":"College of Chemistry and Molecular Engineering & Center for Quantitative Biology, Peking University, Beijing 100871, China"},{"name":"Department of Experimental Neurodegeneration, Center for Biostructural Imaging of Neurodegeneration, University Medical Center G\u00f6ttingen, G\u00f6ttingen, Germany"},{"name":"Max Planck Institute for Experimental Medicine, G\u00f6ttingen, Germany"},{"name":"Institute of Neuroscience, The Medical School, Newcastle University, Framlington Place, Newcastle Upon Tyne NE2 4HH, U.K."}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Paolo","family":"Carloni","sequence":"additional","affiliation":[{"name":"Institute for Advanced Simulations (IAS)-5\/Institute for Neuroscience and Medicine (INM)-9, Forschungszentrum J\u00fclich, 52428 J\u00fclich, Germany"},{"name":"J\u00fclich Supercomputing Center (JSC), Forschungszentrum J\u00fclich, 52428 J\u00fclich, Germany"},{"name":"Department of Physics, RWTH Aachen University, 52078 Aachen, Germany"},{"name":"Institute for Neuroscience and Medicine (INM)-11, Forschungszentrum J\u00fclich, 52428 J\u00fclich, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"288","published-online":{"date-parts":[[2019,5,13]]},"reference":[{"key":"2021111915530446700_BST-2019-0048CC1","doi-asserted-by":"publisher","first-page":"137","DOI":"10.1038\/nrneurol.2011.2","article-title":"Epidemiology of Alzheimer disease","volume":"7","year":"2011","journal-title":"Nat. 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