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Article

Microsecond MD simulations of human CYP2D6 wild-type and five allelic variants reveal mechanistic insights on the function.

PloS one - 1 Jan 2018

Don Charleen G, Smieško Martin

Abstract excerpt

Characterization of cytochrome P450 2D6 (CYP2D6) and the impact of the major identified allelic variants on the activity of one of the most dominating drug-metabolising enzymes is essential to increase drug safety and avoid adverse reactions. Microsecond molecular dynamics simulations have been performed to capture the dynamic signatures of this complex enzyme and five allelic variants with diverse enzymatic...

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Identifiers

PMID: 30133539
DOI: 10.1371/journal.pone.0202534
PMCID: PMC6104999

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