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:
- NMSim geometric simulations for extensive sampling of the conformational space using only information about one of the three states.
- Experiment planning for determining efficient labeling positions and distance pairs for FRET measurements based on proposed ensemble of possibilities generated by NMSim.
- FRET-screening for assessing an arbitrary set of conformations (from MD trajectories, crystal structures etc.) with respect to their agreement with FRET measurements.
- FRET-guided NMSim simulation tool for assembling structural units with high precision and determining the confidence levels of the generated models.
- Precission and accuracy assessment and quality control.
Using these tools, formerly unknown conformations of various biomolecules were determined. An example on T4 Lysozyme with 24 FRET restraints will be presented.
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