CPMD simulation of a bimolecular chemical reaction: nucleophilic attack of a disulfide bond under mechanical stress

Florian Hofbauer; Irmgard Frank

doi:10.1002/chem.201202065

CPMD simulation of a bimolecular chemical reaction: nucleophilic attack of a disulfide bond under mechanical stress

Chemistry. 2012 Dec 14;18(51):16332-8. doi: 10.1002/chem.201202065. Epub 2012 Oct 30.

Authors

Florian Hofbauer¹, Irmgard Frank

Affiliation

¹ Institut für Physikalische Chemie und Elektrochemie, Leibniz Universität Hannover, Callinstr. 3A, 30167 Hannover, Germany.

PMID: 23111924
DOI: 10.1002/chem.201202065

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.