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
Keyword(s):  
Free Energy ◽  
Initiation Factor ◽  
Initiation Factor 2 ◽  
Energy Simulations

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

2019 ◽  
Author(s):  
Javad Noroozi ◽  
William Smith
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ab Initio Calculations ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Phase Reaction ◽  
Pka Values ◽  
Gas Phase Reaction ◽  
Reaction Free Energy ◽  
Energy Simulations

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>

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