Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450.
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Structural and energetic basis of isopropylmalate dehydrogenase enzyme catalysisInsights into regioselective metabolism of mefenamic acid by cytochrome P450 BM3 mutants through crystallography, docking, molecular dynamics, and free energy calculationsUnderstanding a substrate's product regioselectivity in a family of enzymes: a case study of acetaminophen binding in cytochrome P450sA multiscale approach to modelling drug metabolism by membrane-bound cytochrome P450 enzymesMechanism and selectivity of the dinuclear iron benzoyl-coenzyme A epoxidase BoxB.Computational predictions of the site of metabolism of cytochrome P450 2D6 substrates: comparative analysis, molecular docking, bioactivation and toxicological implications.Computational explanation for bioactivation mechanism of targeted anticancer agents mediated by cytochrome P450s: A case of ErlotinibHow Many Conformations of Enzymes Should Be Sampled for DFT/MM Calculations? A Case Study of Fluoroacetate Dehalogenase.Use of density functional theory in drug metabolism studies.Quantum mechanical modeling: a tool for the understanding of enzyme reactions.Does compound I vary significantly between isoforms of cytochrome P450?Software-aided cytochrome P450 reaction phenotyping and kinetic analysis in early drug discovery.Dissecting the Cytochrome P450 1A2- and 3A4-Mediated Metabolism of Aflatoxin B1 in Ligand and Protein Contributions.IDSite: An accurate approach to predict P450-mediated drug metabolism.How Do Perfluorinated Alkanoic Acids Elicit Cytochrome P450 to Catalyze Methane Hydroxylation? An MD and QM/MM Study.Quantum mechanics/molecular mechanics modeling of regioselectivity of drug metabolism in cytochrome P450 2C9.Quantum Mechanics Approaches to Drug Research in the Era of Structural ChemogenomicsA Reaction of Aspirin with Ferrous Gluconate.Current and emerging opportunities for molecular simulations in structure-based drug design.Metabolism of halogenated alkanes by cytochrome P450 enzymes. Aerobic oxidation versus anaerobic reduction.In Vitro and In Vivo Characterization of Selected Fluorine-18 Labeled Radioligands for PET Imaging of the Dopamine D3 Receptor.MD simulations and QM/MM calculations show that single-site mutations of cytochrome P450BM3 alter the active site's complexity and the chemoselectivity of oxidation without changing the active species.“Lethal Synthesis” of Fluorocitrate by Citrate Synthase Explained through QM/MM ModelingQSAR and Molecular Modeling Approaches for Prediction of Drug Metabolism
P2860
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P2860
Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450.
description
2011 nî lūn-bûn
@nan
2011 թուականի Մարտին հրատարակուած գիտական յօդուած
@hyw
2011 թվականի մարտին հրատարակված գիտական հոդված
@hy
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
name
Understanding the determinants ...... oxidation by cytochrome P450.
@ast
Understanding the determinants ...... oxidation by cytochrome P450.
@en
type
label
Understanding the determinants ...... oxidation by cytochrome P450.
@ast
Understanding the determinants ...... oxidation by cytochrome P450.
@en
prefLabel
Understanding the determinants ...... oxidation by cytochrome P450.
@ast
Understanding the determinants ...... oxidation by cytochrome P450.
@en
P2860
P356
P1476
Understanding the determinants ...... oxidation by cytochrome P450.
@en
P2093
Julianna Oláh
P2860
P304
P356
10.1073/PNAS.1010194108
P407
P577
2011-03-28T00:00:00Z