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Title: Cytochrome P450 reactivity and specificity from QM/MM modelling
Author: Lonsdale, Richard
ISNI:       0000 0004 2675 7431
Awarding Body: University of Bristol
Current Institution: University of Bristol
Date of Award: 2009
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The cytochromes P450 (CYPs) are an important family of enzymes involved in the metabolism of drugs. The prediction of the selectivity of CYP-mediated metabolism will assist in the avoidance of adverse drug reactions. A detailed understanding of the factors that govern the s selectivity is of fundamental importance to the development of predictive models. Selectivity of CYP enzymes is p partially attributed to the relative reactivity of different functional groups of a substrate with respect to the active oxidizing species, compound I. A combined quantum mechanical/molecular mechanical (QM/MM) approach has been employed to model the chemoselectivity of alkene oxidation in P450cam. Two model compounds were used, yielding relative energy barriers that are consistent with experiment.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available