Construction and assessment of models of CYP2E1: predictions of metabolism from docking, molecular dynamics, and density functional theoretical calculations.
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Computational methods in drug discoveryPotent Mechanism-Based Inactivation of Cytochrome P450 2B4 by 9-Ethynylphenanthrene: Implications for Allosteric Modulation of Cytochrome P450 CatalysisRS-Predictor models augmented with SMARTCyp reactivities: robust metabolic regioselectivity predictions for nine CYP isozymes.Enantiospecificity of chloroperoxidase-catalyzed epoxidation: biased molecular dynamics study of a cis-β-methylstyrene/chloroperoxidase-compound I complexStructural basis for cooperative binding of azoles to CYP2E1 as interpreted through guided molecular dynamics simulations.Inhibition of CYP2B4 by 2-ethynylnaphthalene: evidence for the co-binding of substrate and inhibitor within the active site.Combining substrate dynamics, binding statistics, and energy barriers to rationalize regioselective hydroxylation of octane and lauric acid by CYP102A1 and mutantsStructure of pyrazole derivatives impact their affinity, stoichiometry, and cooperative interactions for CYP2E1 complexes.In silico site of metabolism prediction of cytochrome P450-mediated biotransformations.Construction of a CYP2E1-template system for prediction of the metabolism on both site and preference order.Use of density functional theory in drug metabolism studies.Modeling of interactions between xenobiotics and cytochrome P450 (CYP) enzymes.CYP2E1 substrate inhibition. Mechanistic interpretation through an effector site for monocyclic compoundsRS-predictor: a new tool for predicting sites of cytochrome P450-mediated metabolism applied to CYP 3A4.Molecular modelling of CYP2A enzymes: application to metabolism of the tobacco-specific nitrosamine 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK).Theoretical study of N-dealkylation of N-cyclopropyl-N-methylaniline catalyzed by cytochrome P450: insight into the origin of the regioselectivity.Combination of docking, molecular dynamics and quantum mechanical calculations for metabolism prediction of 3,4-methylenedioxybenzoyl-2-thienylhydrazoneComputational prediction of drug binding and rationalisation of selectivity towards cytochromes P450
P2860
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P2860
Construction and assessment of models of CYP2E1: predictions of metabolism from docking, molecular dynamics, and density functional theoretical calculations.
description
2003 nî lūn-bûn
@nan
2003年の論文
@ja
2003年学术文章
@wuu
2003年学术文章
@zh
2003年学术文章
@zh-cn
2003年学术文章
@zh-hans
2003年学术文章
@zh-my
2003年学术文章
@zh-sg
2003年學術文章
@yue
2003年學術文章
@zh-hant
name
Construction and assessment of ...... onal theoretical calculations.
@en
Construction and assessment of ...... onal theoretical calculations.
@nl
type
label
Construction and assessment of ...... onal theoretical calculations.
@en
Construction and assessment of ...... onal theoretical calculations.
@nl
prefLabel
Construction and assessment of ...... onal theoretical calculations.
@en
Construction and assessment of ...... onal theoretical calculations.
@nl
P356
P1476
Construction and assessment of ...... onal theoretical calculations.
@en
P2093
Dan Harris
Jin-Young Park
P304
P356
10.1021/JM020538A
P407
P577
2003-04-01T00:00:00Z