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

2012 ◽  
Vol 52 (6) ◽  
pp. 1573-1582 ◽  
Author(s):  
Urban Bren ◽  
Chris Oostenbrink
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Cytochrome P450 ◽  
Molecular Dynamics Simulations ◽  
Free Energy Calculations ◽  
Cytochrome P450 3A4 ◽  
Energy Calculations ◽  
Dynamics Simulations

scholarly journals Free energy calculations from adaptive molecular dynamics simulations with adiabatic reweighting

2014 ◽  
Vol 140 (10) ◽  
pp. 104108 ◽  
Author(s):  
Lingling Cao ◽  
Gabriel Stoltz ◽  
Tony Lelièvre ◽  
Mihai-Cosmin Marinica ◽  
Manuel Athènes
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Dynamics Simulations
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