Berlin 2012 – scientific programme

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BP: Fachverband Biologische Physik

BP 1: Proteins I

BP 1.5: Talk

Monday, March 26, 2012, 10:45–11:00, H 1058

A novel computer simulation method for simulating the multiscale transduction dynamics of signal proteins — •Emanuel Peter, Bernhard Dick, and Stephan Baeurle — Universität Regensburg, Universitätsstr. 31, 93053 Regensburg

Signal proteins are able to adapt their response to a change in the environment, governing in this way a broad variety of important cellular processes in living systems. While conventional molecular-dynamics (MD) techniques can be used to explore the early signaling pathway of these macromolecules at atomistic resolution [1], their high computational costs limit their usefulness for the elucidation of the multiscale transduction dynamics of most signaling processes, occurring on experimental timescales. To cope with the problem, we introduce in this presentation a novel multiscale-modeling method, based on a combination of the kinetic Monte-Carlo- (KMC) and MD-technique, and demonstrate its suitability for investigating the signaling behavior of the photoswitch light-oxygen-voltage-2-Jα domain from Avena Sativa (AsLOV2-Jα) and an AsLOV2-Jα-regulated photoactivable Rac1-GTPase (PA-Rac1). These applications demonstrate that our approach reliably reproduces the signaling pathways of complex signal proteins, ranging from nanoseconds up to seconds at affordable computational costs [2].
[1] E. Peter, B. Dick, S. A. Baeurle, Nat.Commun. (2010), 1, 122; Prot. Struct. Funct. Bioinf. (2011); doi: 10.1002/prot.23213. [2] E. Peter, B. Dick, S. A. Baeurle, submitted (2011).