Accurate Calculation of Conformational Free Energy Differences in Explicit Water: The Confinement–Solvation Free Energy Approach

2015 ◽  
Vol 119 (16) ◽  
pp. 5194-5207 ◽  
Author(s):  
Jeremy Esque ◽  
Marco Cecchini
Keyword(s):  
Free Energy ◽  
Solvation Free Energy ◽  
Energy Approach ◽  
Accurate Calculation ◽  
Explicit Water ◽  
Conformational Free Energy

Single-Ion Solvation Free Energy: A New Cluster-Continuum Approach Based on the Cluster Expansion Method

2021 ◽  
Author(s):  
Virgínia Camila Rufino ◽  
Josefredo Pliego
Keyword(s):  
Free Energy ◽  
Expansion Method ◽  
Solvation Free Energy ◽  
Accurate Calculation ◽  
Important Goal ◽  
Continuum Approach ◽  
Cluster Expansion Method ◽  
Explicit Solvent ◽  
Solvation Models ◽  
Dielectric Continuum

Accurate calculation of the solvation free energy of single ions remains an important goal, involving the development in the dielectric continuum solvation models, statistical mechanics with explicit solvent and hybrid...

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

scholarly journals Entropy and Free Energy of a Mobile Protein Loop in Explicit Water

2008 ◽  
Vol 112 (31) ◽  
pp. 9512-9522 ◽  
Author(s):  
Srinath Cheluvaraja ◽  
Mihail Mihailescu ◽  
Hagai Meirovitch
Keyword(s):  
Free Energy ◽  
Explicit Water ◽  
Mobile Protein
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