title: CPMD simulation of a bimolecular chemical reaction: nucleophilic attack of a disulfide bond under mechanical stress.
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.
authors.affiliation: Institut für Physikalische Chemie und Elektrochemie, Leibniz Universität Hannover, Callinstr. 3A, 30167 Hannover, Germany.
authors.forename: Florian
authors.initials: F
authors.lastname: Hofbauer
authors.forename: Irmgard
authors.initials: I
authors.lastname: Frank