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• W2000101045 abstract "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." @default.
• W2000101045 created "2016-06-24" @default.
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• W2000101045 date "2013-03-01" @default.
• W2000101045 modified "2023-09-23" @default.
• W2000101045 title "Conformational Effects on the pro - S Hydrogen Abstraction Reaction in Cyclooxygenase-1: An Integrated QM/MM and MD Study" @default.
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• W2000101045 doi "https://doi.org/10.1016/j.bpj.2013.01.040" @default.
• W2000101045 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3870816" @default.
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