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Preis | Mykola Dimura

Mykola Dimura gewinnt auf dem Biophysical Society Meeting in New Orleans, USA, den Posterpreis der Fluorescence Subgroup.

Titel: Multi-conformation Biomolecular Structure Determination by High-precision FRET and Molecular Simulations


A comprehensive methodology study for FRET-restrained modeling of biomolecules is presented. Conformations of three-state model protein (Atlastin) are determined based on synthetic FRET data in the given example. The demonstration covers five steps including:

  1. NMSim[3][4] geometric simulations for extensive sampling of the conformational space using only information about one of the three states.
  2. Experiment planning for determining efficient labeling positions and distance pairs for FRET measurements based on proposed ensemble of possibilities generated by NMSim.
  3. FRET-screening[1] for assessing an arbitrary set of conformations (from MD trajectories, crystal structures etc.) with respect to their agreement with FRET measurements[2].
  4. FRET-guided NMSim simulation tool for assembling structural units with high precision and determining the confidence levels of the generated models.
  5. Precission and accuracy assessment and quality control.

Using these tools, formerly unknown conformations of various biomolecules were determined[5]. An example on T4 Lysozyme with 24 FRET restraints will be presented.


[1] www.mpc.hhu.de/software/fps.html

[2] Sindbert S, Kalinin S et al. (2006) Accurate Distance Determination of Nucleic Acids via Forster Resonance Energy Transfer: Implications of Dye Linker Length and Rigidity. J. Am. Chem. Soc., XXX: Vol., pp. 2463-2480.

[3] Krüger D. M., Aqeel A., and Gohlke H. (2012) NMSim web server: Integrated approach for normal mode-based geometric simulations of biologically relevant conformational transitions in proteins. Nucl. Acids Res., 40, pp. W310-W316.

[4] cpclab.uni-duesseldorf.de/nmsim

[5] Kalinin S., Peulen T, Sindbert S et al. (2012) A toolkit and benchmark study for FRET-restrained high-precision structural modeling. Nat Methods 9, 1218-1225.

Autor/in: M. Fröscher
Kategorie/n: Chemie-MPC-Preis