Details
| Original language | English |
|---|---|
| Pages (from-to) | 16332-16338 |
| Number of pages | 7 |
| Journal | Chemistry - a European journal |
| Volume | 18 |
| Issue number | 51 |
| Early online date | 30 Oct 2012 |
| Publication status | Published - 14 Dec 2012 |
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. Breaking disulfide bonds: Disulfide bonds are destabilized by steric or mechanical strain. In a basic environment, they may be broken through nucleophilic attack. Car-Parrinello molecular dynamics (CPMD) simulations allow the analysis of the mechanism of this reaction and of side reactions for comparison with AFM experiments (see figure).
Keywords
- Car-Parrinello molecular dynamics, density functional calculations, mechanically induced chemistry, nucleophilic substitution, reaction mechanisms
ASJC Scopus subject areas
- Chemical Engineering(all)
- Catalysis
- Chemistry(all)
- Organic Chemistry
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In: Chemistry - a European journal, Vol. 18, No. 51, 14.12.2012, p. 16332-16338.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - CPMD simulation of a bimolecular chemical reaction
T2 - Nucleophilic attack of a disulfide bond under mechanical stress
AU - Hofbauer, Florian
AU - Frank, Irmgard
PY - 2012/12/14
Y1 - 2012/12/14
N2 - 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. Breaking disulfide bonds: Disulfide bonds are destabilized by steric or mechanical strain. In a basic environment, they may be broken through nucleophilic attack. Car-Parrinello molecular dynamics (CPMD) simulations allow the analysis of the mechanism of this reaction and of side reactions for comparison with AFM experiments (see figure).
AB - 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. Breaking disulfide bonds: Disulfide bonds are destabilized by steric or mechanical strain. In a basic environment, they may be broken through nucleophilic attack. Car-Parrinello molecular dynamics (CPMD) simulations allow the analysis of the mechanism of this reaction and of side reactions for comparison with AFM experiments (see figure).
KW - Car-Parrinello molecular dynamics
KW - density functional calculations
KW - mechanically induced chemistry
KW - nucleophilic substitution
KW - reaction mechanisms
UR - http://www.scopus.com/inward/record.url?scp=84870878713&partnerID=8YFLogxK
U2 - 10.1002/chem.201202065
DO - 10.1002/chem.201202065
M3 - Article
AN - SCOPUS:84870878713
VL - 18
SP - 16332
EP - 16338
JO - Chemistry - a European journal
JF - Chemistry - a European journal
SN - 0947-6539
IS - 51
ER -