Conformational Effects on the pro-S Hydrogen Abstraction Reaction in Cyclooxygenase-1: An Integrated QM/MM and MD Study

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 comb...

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Detalhes bibliográficos
Main Authors: Christov, Christo Z., Lodola, Alessio, Karabencheva-Christova, Tatyana G., Wan, Shunzhou, Coveney, Peter V., Mulholland, Adrian J.
Formato: Artigo
Idioma:Inglês
Publicado em: The Biophysical Society 2013
Assuntos:
Biophysical Letter
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3870816/
https://ncbi.nlm.nih.gov/pubmed/23473504
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bpj.2013.01.040
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