Prediction of solvation free energy and partition coefficient of polychlorinated biphenyls using thermodynamic integration

2020 ◽  
Vol 754 ◽  
pp. 137708
Author(s):  
Li Yang ◽  
Changjun Peng ◽  
Honglai Liu
Keyword(s):  
Free Energy ◽  
Polychlorinated Biphenyls ◽  
Partition Coefficient ◽  
Solvation Free Energy ◽  
Thermodynamic Integration

scholarly journals Can the roles of polar and non-polar moieties be reversed in non-polar solvents?

2020 ◽  
Vol 22 (44) ◽  
pp. 25848-25858 ◽  
Author(s):  
Cedrix J. Dongmo Foumthuim ◽  
Manuel Carrer ◽  
Maurine Houvet ◽  
Tatjana Škrbić ◽  
Giuseppe Graziano ◽  
...  
Keyword(s):  
Free Energy ◽  
Amino Acid ◽  
Solvation Free Energy ◽  
Thermodynamic Integration ◽  
Side Chain ◽  
Amino Acid Side Chain ◽  
Polar Solvents ◽  
Polar Water

Using thermodynamic integration, we study the solvation free energy of 18 amino acid side chain equivalents in solvents with different polarities, ranging from the most polar water to the most non-polar cyclohexane.

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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