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- W1570930116 abstract "Publisher Summary This chapter focuses on predicting the rates and regioselectivity of reactions mediated by the P450 superfamily. The study develops computational tools to predict the rates of CYP-mediated oxidations. If the rate of a given CYP-mediated oxidation of a substrate can be predicted, a number of properties could be anticipated, including the half-life of drugs, the toxicity of a xenobiotic, and the amounts of different metabolites that would come from a given substrate. The two different computational methodologies, molecular dynamics (MD) and quantum mechanics (QM) are exploited to predict steric or electrostatic effects, respectively. The rates and regioselectivity when either steric factors or electronic factors are the predominant influence on the outcome of the reaction by using the appropriate method have been predicted. It is hoped that these two methodologies can be merged to predict the rates and regioselectivity of CYP-mediated oxidations in general. The choice of substrate, based on the compounds reactivity and freedom motion in the active site, can have a profound effect on the success of a QM or MD simulation." @default.
- W1570930116 created "2016-06-24" @default.
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- W1570930116 date "1996-01-01" @default.
- W1570930116 modified "2023-10-12" @default.
- W1570930116 title "[36] Predicting the rates and regioselectivity of reactions mediated by the P450 superfamily" @default.
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- W1570930116 doi "https://doi.org/10.1016/s0076-6879(96)72038-4" @default.
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