Advertisement

CPMD Simulation of a Bimolecular Chemical Reaction: Nucleophilic Attack of a Disulfide Bond under Mechanical Stress

Authors

  • M. Sc. Florian Hofbauer,

    1. Institut für Physikalische Chemie und Elektrochemie, Leibniz Universität Hannover, Callinstr. 3A, 30167 Hannover (Germany)
    Search for more papers by this author
  • Prof. Dr. Irmgard Frank

    Corresponding author
    1. Institut für Physikalische Chemie und Elektrochemie, Leibniz Universität Hannover, Callinstr. 3A, 30167 Hannover (Germany)
    • Institut für Physikalische Chemie und Elektrochemie, Leibniz Universität Hannover, Callinstr. 3A, 30167 Hannover (Germany)===

    Search for more papers by this author

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.

Ancillary