期刊
BIOPHYSICAL JOURNAL
卷 104, 期 5, 页码 L5-L7出版社
CELL PRESS
DOI: 10.1016/j.bpj.2013.01.040
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类别
资金
- Biotechnology and Biological Sciences Research Council [BBSB16011]
- International Marie Curie fellowships
- [EP/G007705/1]
- Engineering and Physical Sciences Research Council [EP/G007705/1, EP/J010588/1] Funding Source: researchfish
- EPSRC [EP/J010588/1, EP/I034602/1, EP/G007705/1] Funding Source: UKRI
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.
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