scholarly journals New Theoretical Method for Rapid Prediction of Solvation Free Energy in Water

2011 ◽  
Vol 115 (21) ◽  
pp. 6971-6975 ◽  
Author(s):  
Shuangliang Zhao ◽  
Zhehui Jin ◽  
Jianzhong Wu
Keyword(s):  
Free Energy ◽  
Theoretical Method ◽  
Solvation Free Energy ◽  
Rapid Prediction

scholarly journals Rapid prediction of solvation free energy. 3. Application to the SAMPL2 challenge

2010 ◽  
Vol 24 (4) ◽  
pp. 373-383 ◽  
Author(s):  
Enrico O. Purisima ◽  
Christopher R. Corbeil ◽  
Traian Sulea
Keyword(s):  
Free Energy ◽  
Solvation Free Energy ◽  
Rapid Prediction

scholarly journals Rapid Prediction of Solvation Free Energy. 2. The First-Shell Hydration (FiSH) Continuum Model

2010 ◽  
Vol 6 (5) ◽  
pp. 1622-1637 ◽  
Author(s):  
Christopher R. Corbeil ◽  
Traian Sulea ◽  
Enrico O. Purisima
Keyword(s):  
Free Energy ◽  
Continuum Model ◽  
Solvation Free Energy ◽  
Rapid Prediction

To the fast calculation of the solvation free energy. Combining expanded ensembles with L2MC

2021 ◽  
Vol 42 (11) ◽  
pp. 787-792
Author(s):  
Alexei Nikitin ◽  
Vladislava Milchevskaya ◽  
Alexander Lyubartsev
Keyword(s):  
Free Energy ◽  
Solvation Free Energy ◽  
Fast Calculation

scholarly journals Application of reference-modified density functional theory: Temperature and pressure dependences of solvation free energy

2017 ◽  
Vol 39 (4) ◽  
pp. 202-217 ◽  
Author(s):  
Tomonari Sumi ◽  
Yutaka Maruyama ◽  
Ayori Mitsutake ◽  
Kenji Mochizuki ◽  
Kenichiro Koga
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Density Functional ◽  
Solvation Free Energy ◽  
Functional Theory ◽  
Temperature And Pressure
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