Quantitative protein dynamics from dominant folding pathways.

  title={Quantitative protein dynamics from dominant folding pathways.},
  author={Marcello Sega and Pietro Faccioli and Francesco Pederiva and Giovanni Garberoglio and Henri Orland},
  journal={Physical review letters},
  volume={99 11},
We develop a theoretical approach to the protein-folding problem based on out-of-equilibrium stochastic dynamics. Within this framework, the computational difficulties related to the existence of large time scale gaps are removed, and simulating the entire reaction in atomistic details using existing computers becomes feasible. We discuss how to determine the most probable folding pathway, identify configurations representative of the transition state, and compute the most probable transition… CONTINUE READING

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