Use this URL to cite or link to this record in EThOS: | https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.504235 |
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Title: | Cytochrome P450 reactivity and specificity from QM/MM modelling | ||||
Author: | Lonsdale, Richard |
ISNI:
0000 0004 2675 7431
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Awarding Body: | University of Bristol | ||||
Current Institution: | University of Bristol | ||||
Date of Award: | 2009 | ||||
Availability of Full Text: |
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Abstract: | |||||
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.
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Supervisor: | Not available | Sponsor: | Not available | ||
Qualification Name: | Thesis (Ph.D.) | Qualification Level: | Doctoral | ||
EThOS ID: | uk.bl.ethos.504235 | DOI: | Not available | ||
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