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

Hofbauer Florian | Zendy; Frank Irmgard | Zendy

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

Author(s) -

Hofbauer Florian,

Frank Irmgard

Publication year - 2012

Publication title -

chemistry – a european journal

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.687

H-Index - 242

eISSN - 1521-3765

pISSN - 0947-6539

DOI - 10.1002/chem.201202065

Subject(s) - nucleophile , chemistry , disulfide bond , reactivity (psychology) , molecular dynamics , nucleophilic substitution , computational chemistry , molecule , photochemistry , catalysis , organic chemistry , medicine , biochemistry , alternative medicine , pathology

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.

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