Insights into regioselective metabolism of mefenamic acid by cytochrome P450 BM3 mutants through crystallography, docking, molecular dynamics, and free energy calculations

2016 ◽  
Vol 84 (3) ◽  
pp. 383-396 ◽  
Author(s):  
Luigi Capoferri ◽  
Rasmus Leth ◽  
Ernst ter Haar ◽  
Arun K. Mohanty ◽  
Peter D. J. Grootenhuis ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Cytochrome P450 ◽  
Mefenamic Acid ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
P450 Bm3 ◽  
Cytochrome P450 Bm3

Free Energy Calculations Give Insight into the Stereoselective Hydroxylation of α-Ionones by Engineered Cytochrome P450 BM3 Mutants

2012 ◽  
Vol 52 (8) ◽  
pp. 2139-2148 ◽  
Author(s):  
Stephanie B.A. de Beer ◽  
Harini Venkataraman ◽  
Daan P. Geerke ◽  
Chris Oostenbrink ◽  
Nico P.E. Vermeulen
Keyword(s):  
Free Energy ◽  
Cytochrome P450 ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
P450 Bm3 ◽  
Cytochrome P450 Bm3 ◽  
Insight Into

scholarly journals Insight into the Binding of DFG-out Allosteric Inhibitors to B-Raf Kinase Using Molecular Dynamics and Free Energy Calculations

2015 ◽  
Vol 11 (2) ◽  
pp. 124-136 ◽  
Author(s):  
Luis Coronel ◽  
Jose Granadino-Roldán ◽  
Marta Pinto ◽  
Maria Tomas ◽  
Maria Pujol ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Free Energy Calculations ◽  
Allosteric Inhibitors ◽  
Energy Calculations ◽  
Raf Kinase ◽  
Insight Into

Small-to-Large Length Scale Transition of TMAO Interaction with Hydrophobic Solutes

2021 ◽  
Author(s):  
Angelina Folberth ◽  
Swaminath Bharadwaj ◽  
Nico van der Vegt
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Md Simulations ◽  
Free Energy Calculations ◽  
Length Scale ◽  
Simulation Data ◽  
Energy Calculations ◽  
Large Length ◽  
Hydrophobic Solutes ◽  
Large Length Scale

We report the effect of trimethylamine N-oxide (TMAO) on the solvation of nonpolar solutes in water studied with molecular dynamics (MD) simulations and free-energy calculations. The simulation data indicate the...

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