scholarly journals Free Energy Simulations of a GTPase: GTP and GDP Binding to Archaeal Initiation Factor 2

2011 ◽  
Vol 115 (20) ◽  
pp. 6749-6763 ◽  
Author(s):  
Priyadarshi Satpati ◽  
Carine Clavaguéra ◽  
Gilles Ohanessian ◽  
Thomas Simonson



2019 ◽  
Author(s):  
Javad Noroozi ◽  
William Smith

We use molecular dynamics free energy simulations in conjunction with quantum chemical calculations of gas phase reaction free energy to predict alkanolamines pka values. <br>



2007 ◽  
Vol 47 (4) ◽  
pp. 277




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