Free energy simulations: Applications to the study of liquid water, hydrophobic interactions and solvent effects on conformational stability

1985 ◽  
Vol 8 (1-2) ◽  
pp. 167-178 ◽  
Author(s):  
D. L. Beveridge ◽  
M. Mezei ◽  
G. Ravishanker ◽  
B. Jayaram
Keyword(s):  
Free Energy ◽  
Solvent Effects ◽  
Liquid Water ◽  
Hydrophobic Interactions ◽  
Conformational Stability ◽  
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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