Abstract
High-level ab initio quantum mechanical/molecular mechanical (QM/MM) modelling of citryl-CoA formation in citrate synthase reveals that an arginine residue acts as the proton donor; this proposed new mechanism helps to explain how chemical and large scale conformational changes are coupled in this paradigmatic enzyme.
| Translated title of the contribution | High-level QM/MM modelling predicts an arginine as the acid in the condensation reaction catalysed by citrate synthase |
|---|---|
| Original language | English |
| Pages (from-to) | 1874-6 |
| Number of pages | 3 |
| Journal | Chemical Communications |
| Issue number | 16 |
| DOIs | |
| Publication status | Published - 28 Apr 2008 |
Research Groups and Themes
- Physical & Theoretical
Keywords
- Molecular Structure
- Computer Simulation
- Models, Molecular
- Arginine
- Acids
- Citrate (si)-Synthase
- Acyl Coenzyme A
- Catalysis
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