{"id":48581,"date":"2023-10-31T17:11:18","date_gmt":"2023-10-31T16:11:18","guid":{"rendered":"https:\/\/www.h-its.org\/de\/?post_type=hits-project&p=48581"},"modified":"2023-11-02T09:40:12","modified_gmt":"2023-11-02T08:40:12","slug":"compif","status":"publish","type":"hits-project","link":"https:\/\/www.h-its.org\/de\/projects\/compif\/","title":{"rendered":"CompIF: Effiziente Berechnung der intermolekularen Kr\u00e4fte f\u00fcr biomolekulare Simulationen"},"content":{"rendered":"
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\"\"<\/figure>\n<\/div>\n\n\n

Die Struktur, Dynamik und Wechselwirkungen von Biomolek\u00fclen k\u00f6nnen mit Molek\u00fclsimulationen im Detail erforscht werden. Durch wiederholtes L\u00f6sen der Bewegungsgleichungen in kurzen Zeitabst\u00e4nden werden Trajektorien (oder Filme) der zeitlichen Entwicklung molekularer Systeme erzeugt. Molek\u00fcle bewegen sich aufgrund der auf sie wirkenden Kr\u00e4fte. Deshalb ist die genaue Berechnung der Kr\u00e4fte von entscheidender Bedeutung, sie ist aber auch generell der rechenintensivste Teil einer Molekularsimulation. Daher sind effiziente Algorithmen und N\u00e4herungen erforderlich, um biomolekulare Systeme zu simulieren.<\/p>\n\n\n\n

In diesem HITS Lab-Projekt verbessern wir die Berechnung intermolekularer Kr\u00e4fte in Brownschen Dynamiksimulationen der Proteindiffusion, die mit dem in der MCM-Gruppe entwickelten SDA-Softwarepaket <\/a>durchgef\u00fchrt werden. Zu diesem Zweck werden schnelle, hardwarenahe Solver zur Berechnung von Kr\u00e4ften in das in der DMQ-Gruppe entwickelte HiFlow3-Softwarepaket f\u00fcr finite Elemente<\/a> implementiert. Wir schaffen Schnittstellen zwischen den beiden Softwarepaketen und setzen Methoden maschinellen Lernens ein, um Simulationstrajektorien effizient zu generieren. Die Ergebnisse werden den Anwendungsbereich der Brownschen Dynamiksimulationen f\u00fcr die Untersuchung von Proteinen in verd\u00fcnnten und makromolekular gef\u00fcllten Umgebungen erweitern.<\/p>\n\n\n\n

<\/p>\n\n\n\n

<\/div>\n\n\n\n

Beteiligte: <\/strong><\/p>\n\n\n\n

Rebecca Wade<\/a> (MCM)
Vincent Heuveline<\/a> (DMQ)


<\/p>\n\n\n\n

Mitglied:<\/strong><\/p>\n\n\n\n

Riccardo Beccaria
<\/p>\n","protected":false},"author":58,"featured_media":48582,"template":"","hits-research-group":[1290,1298,1418],"hits-project-category":[1397],"class_list":["post-48581","hits-project","type-hits-project","status-publish","has-post-thumbnail","hentry","hits-research-group-dmq-de","hits-research-group-mcm-de","hits-research-group-hits-lab","hits-project-category-active-projects-de"],"acf":[],"yoast_head":"\nCompIF: Effiziente Berechnung der intermolekularen Kr\u00e4fte f\u00fcr biomolekulare Simulationen - 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\/projects\/compif\/\" \/>\n<meta property=\"og:locale\" content=\"de_DE\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"CompIF: Effiziente Berechnung der intermolekularen Kr\u00e4fte f\u00fcr biomolekulare Simulationen - HITS gGmbH\" \/>\n<meta property=\"og:description\" content=\"Die Struktur, Dynamik und Wechselwirkungen von Biomolek\u00fclen k\u00f6nnen mit Molek\u00fclsimulationen im Detail erforscht werden. 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