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CPMD Simulation of a Bimolecular Chemical Reaction: Nucleophilic Attack of a Disulfide Bond under Mechanical Stress |
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| Authors: | M. Sc. Florian Hofbauer Prof. Dr. Irmgard Frank |
| Affiliation: | Institut für Physikalische Chemie und Elektrochemie, Leibniz Universit?t Hannover, Callinstr. 3A, 30167 Hannover (Germany) |
| 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. |
| Keywords: | Car– Parrinello molecular dynamics density functional calculations mechanically induced chemistry nucleophilic substitution reaction mechanisms |