Title : Construction and assessment of models of CYP2E1: predictions of metabolism from docking, molecular dynamics, and density functional theoretical calculations.

Pub. Date : 2003 Apr 24

PMID : 12699383






1 Functional Relationships(s)
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1 Autodock was used to dock chlorzoxazone, p-nitrophenol, N-nitrosodimethylamine, acetominophen, caffeine, theophylline, and methoxyflurane into the model CYP2E1 employing a model oxyferryl heme with charges based on density functional theoretical parametrization. 4-nitrophenol cytochrome P450 2E1 Oryctolagus cuniculus