Automated and optimally FRET-assisted structural modeling
Mykola Dimura, Thomas O. Peulen, Hugo Sanabria, Dmitro Rodnin,, Katherina Hemmen, Claus A.M. Seidel, Holger Gohlke
TL;DR
This paper presents an automated FRET experiment design tool, a protocol for FRET-assisted structural modeling, and a method to estimate the accuracy of the resulting biomolecular structures, validated with simulated and experimental data.
Contribution
It introduces a novel automated design tool and a comprehensive protocol for FRET-assisted structural modeling of biomolecules, enhancing accuracy and efficiency.
Findings
Successful application to simulated data
Effective experimental validation
Quantitative accuracy estimation method
Abstract
FRET experiments can yield state-specific structural information on complex dynamic biomolecular assemblies. However, FRET experiments need to be combined with computer simulations to overcome their sparsity. We introduce (i) an automated FRET experiment design tool determining optimal FRET pairs for structural modeling, (ii) a protocol for efficient FRET-assisted computational structural modeling at multiple scales, and (iii) a quantitative quality estimate for judging the accuracy of determined structures. We tested against simulated and experimental data.
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