Protein unfolding pathways explored through molecular dynamics simulations.

@article{Daggett1993ProteinUP,
  title={Protein unfolding pathways explored through molecular dynamics simulations.},
  author={Valerie Daggett and Michael Levitt},
  journal={Journal of molecular biology},
  year={1993},
  volume={232 2},
  pages={
          600-19
        }
}
Herein we describe the results of molecular dynamics simulations of the bovine pancreatic trypsin inhibitor (BPTI) in solution at a variety of temperatures both with and without disulfide bonds. The reduced form of the protein unfolded at high temperature to an ensemble of conformations with all the properties of the molten globule state. In this account we outline the structural details of the actual unfolding process between the native and molten globule states. The first steps of unfolding… 
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