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Generalisierte Markov-Modellierung: Modellierung Irreversibler β-Amyloid-Peptid-Dynamik Unter Mikrowelleneinfluss
Paperback
Medical ReferenceGeneral Mathematics
ISBN13: 9783658297114
Publisher: Springer Spektrum
Published: Mar 17 2020
Pages: 172
Weight: 0.49
Height: 0.39 Width: 5.83 Depth: 8.27
Language: German
Markov State Models (MSM) sind der Goldstandard zur Modellierung biomolekularer Dynamik, da sie die Identifizierung und Analyse metastabiler Zustände ermöglichen. Die robuste Perron-Cluster-Cluster-Analyse (PCCA+) ist ein verbreiteter Spectral-Clustering-Algorithmus, der für das Clustering hochdimensionaler MSM verwendet wird. Da die PCCA+ auf reversible Prozesse beschränkt ist, wird sie zur Generalisierten PCCA+ (G-PCCA) verallgemeinert, die geeignet ist, nichtreversible Prozesse aufzuklären. Bernhard Reuter untersucht hier mittels G-PCCA die nichtthermischen Auswirkungen von Mikrowellen auf die Proteindynamik. Dazu führt er molekulardynamische Nichtgleichgewichtssimulationen des Amyloid-β-(1-40)-Peptids durch und modelliert diese.
Bernhard Reuter forscht in der Gruppe Methoden der Medizininformatik an der Eberhard-Karls-Universität Tübingen und der Gruppe Computational Molecular Design am Zuse Institut Berlin. Ein Schwerpunkt seiner Forschung ist die Simulation und Modellierung biomolekularer Nichtgleichgewichtssysteme. Er entwickelt u.a. datenbasierte Methoden zur Modellierung biomolekularer Nichtgleichgewichtsprozesse.
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