Determination of membrane-insertion free energies by molecular dynamics simulations.

  title={Determination of membrane-insertion free energies by molecular dynamics simulations.},
  author={James C. Gumbart and Beno{\^i}t Roux},
  journal={Biophysical journal},
  volume={102 4},
The accurate prediction of membrane-insertion probability for arbitrary protein sequences is a critical challenge to identifying membrane proteins and determining their folded structures. Although algorithms based on sequence statistics have had moderate success, a complete understanding of the energetic factors that drive the insertion of membrane proteins is essential to thoroughly meeting this challenge. In the last few years, numerous attempts to define a free-energy scale for amino-acid… CONTINUE READING

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