Computer simulations of protein folding by targeted molecular dynamics.

  title={Computer simulations of protein folding by targeted molecular dynamics.},
  author={Philippe Ferrara and Joannis Apostolakis and Amedeo Caflisch},
  volume={39 3},
We have performed 128 folding and 45 unfolding molecular dynamics runs of chymotrypsin inhibitor 2 (CI2) with an implicit solvation model for a total simulation time of 0.4 microseconds. Folding requires that the three-dimensional structure of the native state is known. It was simulated at 300 K by supplementing the force field with a harmonic restraint which acts on the root-mean-square deviation and allows to decrease the distance to the target conformation. High temperature and/or the… CONTINUE READING


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