Enantiospecificity of Chloroperoxidase-Catalyzed Epoxidation: Biased Molecular Dynamics Study of a Cis-β-Methylstyrene/Chloroperoxidase-Compound I Complex

Molecular dynamics simulations of an explicitly solvated cis-β-methylstyrene/chloroperoxidase-Compound I complex are performed to determine the cause of the high enantiospecificity of epoxidation. From the simulations, a two-dimensional free energy potential is calculated to distinguish binding pote...

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Autors principals: Morozov, Alexander N., D'Cunha, Cassian, Alvarez, Carlos A., Chatfield, David C.
Format: Artigo
Idioma:Inglês
Publicat: The Biophysical Society 2011
Matèries:
Protein
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC3037567/
https://ncbi.nlm.nih.gov/pubmed/21320452
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bpj.2010.12.3729
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