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Article

Insights into the reaction mechanism of soluble epoxide hydrolase from theoretical active site mutants.

The journal of physical chemistry. B - 26 Oct 2006

Hopmann Kathrin H, Himo Fahmi

Abstract excerpt

Density functional theory calculations of active site mutants are used to gain insights into the reaction mechanism of the soluble epoxide hydrolases (sEHs). The quantum chemical model is based on the X-ray crystal structure of the human soluble epoxide hydrolase. The role of two conserved active site tyrosines is explored through in silico single and double mutations to phenylalanine. Full potential energy...

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PMID: 17048959
DOI: 10.1021/jp063830t

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