Conformational stability of dimethyl phosphate anion in water: liquid-state free energy simulations

1988 ◽  
Vol 110 (6) ◽  
pp. 1691-1694 ◽  
Author(s):  
B. Jayaram ◽  
M. Mezei ◽  
David L. Beveridge
Keyword(s):  
Free Energy ◽  
Liquid State ◽  
Conformational Stability ◽  
Phosphate Anion ◽  
Dimethyl Phosphate ◽  
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>

scholarly journals Analysis of Phosphoryl-Transfer Enzymes with QM/MM Free Energy Simulations

2018 ◽  
pp. 53-90 ◽  
Author(s):  
Daniel Roston ◽  
Xiya Lu ◽  
Dong Fang ◽  
Darren Demapan ◽  
Qiang Cui
Keyword(s):  
Free Energy ◽  
Phosphoryl Transfer ◽  
Energy Simulations
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