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Keywords:

  • Car–Parrinello molecular dynamics;
  • density functional calculations;
  • mechanically induced chemistry;
  • nucleophilic substitution;
  • reaction mechanisms

Abstract

Previous single-molecule atomic force microscopy (AFM) experiments showed a change in the reactivity of a bimolecular substitution reaction with a definite force acting on a protein containing disulfide bonds. Using Car–Parrinello molecular dynamics (CPMD) simulations, we analyse the relevant reaction pathways for the breaking of a disulfide bond in the presence of nucleophiles.