{"id":44592,"date":"2021-11-04T11:57:39","date_gmt":"2021-11-04T10:57:39","guid":{"rendered":"https:\/\/www.h-its.org\/de\/?p=44592"},"modified":"2021-11-05T10:19:18","modified_gmt":"2021-11-05T09:19:18","slug":"sda7","status":"publish","type":"post","link":"https:\/\/www.h-its.org\/de\/2021\/11\/04\/sda7\/","title":{"rendered":"SDA7 &#8211; Brownsche Dynamiksimulationen von Proteinen"},"content":{"rendered":"\n<p>Forscher\/-innen der <a href=\"https:\/\/www.h-its.org\/de\/forschung\/mcm\/\">Molecular and Cellular Modeling (MCM)<\/a> Gruppe entwickeln am HITS die Software &#8222;Simulation of Diffusional Association&#8220; (SDA) 7 . &nbsp;<\/p>\n\n\n\n<p>SDA7 kann zur Durchf\u00fchrung von Brownian-Dynamics-Simulationen der diffusionalen Assoziation zweier gel\u00f6ster Molek\u00fcle, z. B. Proteine, oder eines gel\u00f6sten Molek\u00fcls vor einer anorganischen Oberfl\u00e4che in einem kontinuierlichen w\u00e4ssrigen L\u00f6sungsmittel verwendet werden. SDA7 kann auch verwendet werden, um die Diffusion mehrerer Proteine in verd\u00fcnnten oder konzentrierten L\u00f6sungen zu simulieren, z. B. um die Auswirkungen von makromolekularem Gedr\u00e4nge zu untersuchen. Zu den k\u00fcrzlich hinzugef\u00fcgten Funktionen geh\u00f6ren Methoden zur Modellierung hydrodynamischer und elektrostatischer Wechselwirkungen in Brownian Dynamics-Simulationen der Diffusion von Proteinmolek\u00fclen vor einer Oberfl\u00e4che.<\/p>\n\n\n\n<p>Das SDA7-Softwarepaket ist unter <a href=\"https:\/\/mcm.h-its.org\/sda7\">https:\/\/mcm.h-its.org\/sda7<\/a> verf\u00fcgbar, und ein Teil der Funktionalit\u00e4t ist im <a href=\"https:\/\/websda.h-its.org\/webSDA\">webSDA-Webserver<\/a> implementiert.&nbsp;<\/p>\n\n\n\n<p><strong>Weitere Quellen<\/strong>:<\/p>\n\n\n\n<p>Reinhardt M, Bruce NJ, Kokh DB, Wade RC (2021). <a rel=\"noreferrer noopener\" href=\"https:\/\/doi.org\/10.1021\/acs.jctc.0c01312\" target=\"_blank\">Brownian Dynamics Simulations of Proteins in the Presence of Surfaces: Long-Range Electrostatics and Mean-Field Hydrodynamics<\/a>, J. Chem. Theory Comput. 17(6):3510-3524<\/p>\n\n\n\n<p>Martinez M, Bruce NJ, Romanowska J, Kokh DB, Ozboyaci M, Yu X, \u00d6zt\u00fcrk MA, Richter S, Wade RC (2015). <a rel=\"noreferrer noopener\" href=\"https:\/\/doi.org\/10.1002\/jcc.23971\" target=\"_blank\">SDA 7: A modular and parallel implementation of the simulation of diffusional association software<\/a>, J. Comput. Chem. 36(21):1631-1645 <\/p>\n\n\n\n<p>Yu X, Martinez M, Gable AL, Fuller JC, Bruce NJ, Richter S, Wade RC (2015). <a rel=\"noreferrer noopener\" href=\"https:\/\/doi.org\/10.1093\/nar\/gkv335\" target=\"_blank\">webSDA: a web server to simulate macromolecular diffusional association<\/a>, Nucleic Acids Res 43(W1):W220-W224<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Forscher\/-innen der Molecular and Cellular Modeling (MCM) Gruppe entwickeln am HITS die Software &#8222;Simulation of Diffusional Association&#8220; (SDA) 7 . &nbsp; SDA7 &#8230;<\/p>\n","protected":false},"author":6,"featured_media":44594,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"inline_featured_image":false,"footnotes":""},"categories":[1421],"hits-research-group":[],"class_list":["post-44592","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-software-news"],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.2 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>SDA7 - Brownsche Dynamiksimulationen von Proteinen - HITS gGmbH<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/www.h-its.org\/de\/2021\/11\/04\/sda7\/\" \/>\n<meta property=\"og:locale\" content=\"de_DE\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"SDA7 - Brownsche Dynamiksimulationen von Proteinen - HITS gGmbH\" \/>\n<meta property=\"og:description\" content=\"Forscher\/-innen der Molecular and Cellular Modeling (MCM) Gruppe entwickeln am HITS die Software &#8222;Simulation of Diffusional Association&#8220; 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