Cytochrome P450 3A4 Inhibition by Ketoconazole: Tackling the Problem of Ligand Cooperativity Using Molecular Dynamics Simulations and Free-Energy Calculations

Title
Cytochrome P450 3A4 Inhibition by Ketoconazole: Tackling the Problem of Ligand Cooperativity Using Molecular Dynamics Simulations and Free-Energy Calculations
Authors
Keywords
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Journal
Journal of Chemical Information and Modeling
Volume 52, Issue 6, Pages 1573-1582
Publisher
American Chemical Society (ACS)
Online
2012-05-16
DOI
10.1021/ci300118x

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