{"id":44281,"date":"2021-07-05T15:35:58","date_gmt":"2021-07-05T13:35:58","guid":{"rendered":"https:\/\/www.h-its.org\/de\/?p=44281"},"modified":"2021-07-05T15:36:55","modified_gmt":"2021-07-05T13:36:55","slug":"kimmdy","status":"publish","type":"post","link":"https:\/\/www.h-its.org\/de\/2021\/07\/05\/kimmdy\/","title":{"rendered":"KIMMDY \u2013 Ein hybrider Ansatz f\u00fcr die Simulation der Molekulardynamik (MD)"},"content":{"rendered":"\n<p>Der Code <strong>KIMMDY<\/strong> (<strong>Ki<\/strong>netic <strong>M<\/strong>onte Carlo \/ <strong>M<\/strong>olecular <strong>Dy<\/strong>namics) erm\u00f6glicht kovalente Bindungsbr\u00fcche in atombasierten Molekulardynamik (MD) Simulationen. &nbsp;<\/p>\n\n\n\n<p>Die Bindungsbruchraten basieren auf der Berechnung der interatomaren Abst\u00e4nde aus den MD Simulationen, die als Input f\u00fcr einen kinetischen Monte-Carlo Schritt dienen.<\/p>\n\n\n\n<p>Dieser hybride Ansatz schl\u00e4gt die Br\u00fccke zwischen den Zeitskalen von MD und den Bruchprozessen und erm\u00f6glicht damit die Untersuchung von Bindungsbr\u00fcchen in gro\u00dfen molekularen Systemen wie dem Strukturprotein Kollagen.<\/p>\n\n\n\n<p>KIMMDY wurde in der <a href=\"https:\/\/www.h-its.org\/de\/forschung\/mbm\/\">Molecular Biomechanics (MBM) Gruppe<\/a> am HITS entwickelt. Der Code und einige Beispiele sind auf <a rel=\"noreferrer noopener\" href=\"https:\/\/github.com\/HITS-MBM\/kimmdy\" target=\"_blank\">GitHub<\/a> verf\u00fcgbar.<\/p>\n\n\n\n<p><strong>Weitere Quellen:<\/strong><\/p>\n\n\n\n<p>Ver\u00f6ffentlichung:<em> <\/em><a rel=\"noreferrer noopener\" href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jctc.9b00786\" target=\"_blank\">Hybrid Kinetic Monte Carlo \/ Molecular Dynamics Simulations of Bond Scissions in Proteins<\/a><br>Benedikt Rennekamp, Fabian Kutzki, Agnieszka Obarska-Kosinska, Christopher Zapp, and Frauke Gr\u00e4ter; <em>Journal of Chemical Theory and Computation<\/em><\/p>\n\n\n\n<p>Beispiel: <a href=\"https:\/\/www.h-its.org\/projects\/mechanoradicals-in-collagen\/\">https:\/\/www.h-its.org\/projects\/mechanoradicals-in-collagen\/<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Der Code KIMMDY (Kinetic Monte Carlo \/ Molecular Dynamics) erm\u00f6glicht kovalente Bindungsbr\u00fcche in atombasierten Molekulardynamik (MD) Simulationen. &nbsp; Die Bindungsbruchraten &#8230;<\/p>\n","protected":false},"author":6,"featured_media":44282,"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-44281","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 - 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