Quantitative interpretation of FRET experiments via molecular simulation: force field and validation.

@article{Best2015QuantitativeIO,
  title={Quantitative interpretation of FRET experiments via molecular simulation: force field and validation.},
  author={Robert B. Best and Hagen Hofmann and Daniel Nettels and Benjamin Schuler},
  journal={Biophysical journal},
  year={2015},
  volume={108 11},
  pages={2721-31}
}
Molecular simulation is a valuable and complementary tool that may assist with the interpretation of single-molecule Förster resonance energy transfer (FRET) experiments, if the energy function is of sufficiently high quality. Here we present force-field parameters for one of the most common pairs of chromophores used in experiments, AlexaFluor 488 and 594. From microsecond molecular-dynamics simulations, we are able to recover both experimentally determined equilibrium constants and… CONTINUE READING