scholarly journals Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field

2016 ◽  
Vol 37 (32) ◽  
pp. 2749-2758 ◽  
Author(s):  
Noor Asidah Mohamed ◽  
Richard T. Bradshaw ◽  
Jonathan W. Essex
Keyword(s):  
Force Field ◽  
Small Molecules ◽  
Free Energies ◽  
Polarizable Force Field ◽  
Solvation Free Energies

scholarly journals Accurate Calculation of Hydration Free Energies using Pair-Specific Lennard-Jones Parameters in the CHARMM Drude Polarizable Force Field

2010 ◽  
Vol 6 (4) ◽  
pp. 1181-1198 ◽  
Author(s):  
Christopher M. Baker ◽  
Pedro E. M. Lopes ◽  
Xiao Zhu ◽  
Benoît Roux ◽  
Alexander D. MacKerell
Keyword(s):  
Force Field ◽  
Free Energies ◽  
Accurate Calculation ◽  
Polarizable Force Field ◽  
Lennard Jones

Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field

2012 ◽  
Vol 8 (8) ◽  
pp. 2553-2558 ◽  
Author(s):  
Devleena Shivakumar ◽  
Edward Harder ◽  
Wolfgang Damm ◽  
Richard A. Friesner ◽  
Woody Sherman
Keyword(s):  
Force Field ◽  
Next Generation ◽  
Free Energies ◽  
Solvation Free Energies

Prediction of Solvation Free Energies with Thermodynamic Integration Using the General Amber Force Field

2014 ◽  
Vol 10 (8) ◽  
pp. 3570-3577 ◽  
Author(s):  
Silvia A. Martins ◽  
Sergio F. Sousa ◽  
Maria João Ramos ◽  
Pedro A. Fernandes
Keyword(s):  
Force Field ◽  
Thermodynamic Integration ◽  
Free Energies ◽  
Amber Force Field ◽  
Solvation Free Energies
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