Self-consistent calculation of protein folding pathways.

  title={Self-consistent calculation of protein folding pathways.},
  author={Simone Orioli and Silvio a Beccara and Pietro Faccioli},
  journal={The Journal of chemical physics},
  volume={147 6},
We introduce an iterative algorithm to efficiently simulate protein folding and other conformational transitions, using state-of-the-art all-atom force fields. Starting from the Langevin equation, we obtain a self-consistent stochastic equation of motion, which directly yields the reaction pathways. From the solution of this set of equations we derive a… CONTINUE READING