Solvation Free Energy of Polar and Nonpolar Molecules in Water:  An Extended Interaction Site Integral Equation Theory in Three Dimensions

2000 ◽  
Vol 104 (4) ◽  
pp. 796-805 ◽  
Author(s):  
Qishi Du ◽  
Dmitrii Beglov ◽  
Benoît Roux
Keyword(s):  
Integral Equation ◽  
Free Energy ◽  
Solvation Free Energy ◽  
Three Dimensions ◽  
Integral Equation Theory ◽  
Interaction Site ◽  
Extended Interaction ◽  
Nonpolar Molecules

scholarly journals Solvation free-energy pressure corrections in the three dimensional reference interaction site model

2015 ◽  
Vol 143 (18) ◽  
pp. 184116 ◽  
Author(s):  
Volodymyr Sergiievskyi ◽  
Guillaume Jeanmairet ◽  
Maximilien Levesque ◽  
Daniel Borgis
Keyword(s):  
Free Energy ◽  
Three Dimensional ◽  
Solvation Free Energy ◽  
Interaction Site ◽  
Site Model ◽  
Reference Interaction Site

Effect of Molecular Orientational Correlations on Solvation Free Energy Computed by Reference Interaction Site Model Theory

2019 ◽  
Vol 59 (9) ◽  
pp. 3770-3781 ◽  
Author(s):  
Shoichi Tanimoto ◽  
Norio Yoshida ◽  
Tsuyoshi Yamaguchi ◽  
Seiichiro L. Ten-no ◽  
Haruyuki Nakano
Keyword(s):  
Free Energy ◽  
Model Theory ◽  
Solvation Free Energy ◽  
Interaction Site ◽  
Site Model ◽  
Reference Interaction Site
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