Details
| Original language | English |
|---|---|
| Pages (from-to) | 5097-5101 |
| Number of pages | 5 |
| Journal | Chemistry - A European Journal |
| Volume | 16 |
| Issue number | 17 |
| Early online date | 23 Apr 2010 |
| Publication status | Published - 3 May 2010 |
Abstract
By using Car-Parrinello molecular dynamics (CPMD) simulations we have simulated a mechanically induced redox reaction. Previous single-molecule atomic force microscopy (AFM) experiments demonstrated that the reduction of disulfide bonds in proteins with the weak reducing agent dithiothreitol depends on a mechanical destabilization of the breaking bond. With reactive molecular dynamics simulations the single steps of the reaction mechanism can be elucidated and the motion of the electrons can be monitored. The simulations show that the redox reaction consists of the heterolytic cleavage of the S-S bond followed by a sequence of proton transfers.
Keywords
- Density functional calculations, Mechanically induced chemistry, Molecular dynamics, Reaction mechanisms, Redox chemistry
ASJC Scopus subject areas
- Chemical Engineering(all)
- Catalysis
- Chemistry(all)
- Organic Chemistry
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In: Chemistry - A European Journal, Vol. 16, No. 17, 03.05.2010, p. 5097-5101.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Disulfide bond cleavage
T2 - A redox reaction without electron transfer
AU - Hofbauer, Florian
AU - Frank, Irmgard
PY - 2010/5/3
Y1 - 2010/5/3
N2 - By using Car-Parrinello molecular dynamics (CPMD) simulations we have simulated a mechanically induced redox reaction. Previous single-molecule atomic force microscopy (AFM) experiments demonstrated that the reduction of disulfide bonds in proteins with the weak reducing agent dithiothreitol depends on a mechanical destabilization of the breaking bond. With reactive molecular dynamics simulations the single steps of the reaction mechanism can be elucidated and the motion of the electrons can be monitored. The simulations show that the redox reaction consists of the heterolytic cleavage of the S-S bond followed by a sequence of proton transfers.
AB - By using Car-Parrinello molecular dynamics (CPMD) simulations we have simulated a mechanically induced redox reaction. Previous single-molecule atomic force microscopy (AFM) experiments demonstrated that the reduction of disulfide bonds in proteins with the weak reducing agent dithiothreitol depends on a mechanical destabilization of the breaking bond. With reactive molecular dynamics simulations the single steps of the reaction mechanism can be elucidated and the motion of the electrons can be monitored. The simulations show that the redox reaction consists of the heterolytic cleavage of the S-S bond followed by a sequence of proton transfers.
KW - Density functional calculations
KW - Mechanically induced chemistry
KW - Molecular dynamics
KW - Reaction mechanisms
KW - Redox chemistry
UR - http://www.scopus.com/inward/record.url?scp=77951609685&partnerID=8YFLogxK
U2 - 10.1002/chem.200902831
DO - 10.1002/chem.200902831
M3 - Article
AN - SCOPUS:77951609685
VL - 16
SP - 5097
EP - 5101
JO - Chemistry - A European Journal
JF - Chemistry - A European Journal
SN - 0947-6539
IS - 17
ER -