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DOI: 10.5445/IR/1000078618
Veröffentlicht am 10.01.2018
DOI: 10.1063/1.5010434
Zitationen: 2
Web of Science
Zitationen: 1

Simulation of FRET dyes allows quantitative comparison against experimental data

Reinartz, Ines; Sinner, Claude; Nettels, Daniel; Stucki-Buchli, Brigitte; Stockmar, Florian; Panek, Pawel T.; Jacob, Christoph R.; Nienhaus, Gerd Ulrich; Schuler, Benjamin; Schug, Alexander

Fully understanding biomolecular function requires detailed insight into the systems’ structural dynamics. Powerful experimental techniques such as single molecule Förster Resonance Energy Transfer (FRET) provide access to such dynamic information yet have to be carefully interpreted. Molecular simulations can complement these experiments but typically face limits in accessing slow time scales and large or unstructured systems. Here, we introduce a coarse-grained simulation technique that tackles these challenges. While requiring only few parameters, we maintain full protein flexibility and include all heavy atoms of proteins, linkers, and dyes. We are able to sufficiently reduce computational demands to simulate large or heterogeneous structural dynamics and ensembles on slow time scales found in, e.g., protein folding. The simulations allow for calculating FRET efficiencies which quantitatively agree with experimentally determined values. By providing atomically resolved trajectories, this work supports the planning and microscopic interpretation of experiments. Overall, these results highlight how simulations and experiments can ... mehr

Zugehörige Institution(en) am KIT Institut für Angewandte Physik (APH)
Institut für Nanotechnologie (INT)
Institut für Toxikologie und Genetik (ITG)
Steinbuch Centre for Computing (SCC)
Publikationstyp Zeitschriftenaufsatz
Jahr 2018
Sprache Englisch
Identifikator ISSN: 0021-9606, 1089-7690
URN: urn:nbn:de:swb:90-786181
KITopen ID: 1000078618
HGF-Programm 46.11.01; LK 01
Erschienen in The journal of chemical physics
Band 148
Heft 12
Seiten 123321
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