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A key step in the cyclooxygenase reaction cycle of cyclooxygenase 1 (COX-1) is abstraction of the pro-S hydrogen atom of the arachidonic acid by a radical that is formed at the protein residue Tyr-385. Here we investigate this reaction step by a quantum-mechanics/molecular-mechanics approach in combination with molecular-dynamics simulations. The simulations identify the hydrogen abstraction angle as a crucial geometric determinant of the reaction, thus revealing the importance of the cyclooxygenase active site for calculating the potential energy surface of the reaction.
|Number of pages||3|
|Publication status||Published - 5 Mar 2013|
- ACID AMIDE HYDROLASE
- ENZYME CATALYSIS
FingerprintDive into the research topics of 'Conformational Effects on the pro-S Hydrogen Abstraction Reaction in Cyclooxygenase-1: An Integrated QM/MM and MD Study'. Together they form a unique fingerprint.
- 2 Finished
CCP-BioSim: Biomolecular simulation at the life sciences interface
1/10/11 → 1/10/15
COMPUTATIONAL BIOCHEMISTRY: PREDICTIVE MODELLING FOR BIOLOGY AND MEDICINE
1/10/08 → 1/04/14