Calibrated Langevin-dynamics simulations of intrinsically disordered proteins.

@article{Smith2014CalibratedLS,
  title={Calibrated Langevin-dynamics simulations of intrinsically disordered proteins.},
  author={W. Wendell Smith and Po-yi Ho and Corey S. O’Hern},
  journal={Physical review. E, Statistical, nonlinear, and soft matter physics},
  year={2014},
  volume={90 4},
  pages={
          042709
        }
}
We perform extensive coarse-grained (CG) Langevin dynamics simulations of intrinsically disordered proteins (IDPs), which possess fluctuating conformational statistics between that for excluded volume random walks and collapsed globules. Our CG model includes repulsive steric, attractive hydrophobic, and electrostatic interactions between residues and is calibrated to a large collection of single-molecule fluorescence resonance energy transfer data on the interresidue separations for 36 pairs… 
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