Parameterization of the hydration free energy computations for organic solutes in the framework of the implicit solvent model with the nonuniform dielectric function

2013 ◽  
Vol 1009 ◽  
pp. 50-54
Author(s):  
Fedor Grigoriev ◽  
Mikhail Basilevsky ◽  
Leonid Gorb ◽  
Olha O. Brovarets ◽  
Alina Fedorenko ◽  
...  
Keyword(s):  
Free Energy ◽  
Dielectric Function ◽  
Implicit Solvent ◽  
Organic Solutes ◽  
Hydration Free Energy ◽  
Implicit Solvent Model ◽  
Solvent Model

scholarly journals Evaluation of Hydration Free Energy by Level-Set Variational Implicit-Solvent Model with Coulomb-Field Approximation

2013 ◽  
Vol 9 (3) ◽  
pp. 1778-1787 ◽  
Author(s):  
Zuojun Guo ◽  
Bo Li ◽  
Joachim Dzubiella ◽  
Li-Tien Cheng ◽  
J. Andrew McCammon ◽  
...  
Keyword(s):  
Free Energy ◽  
Level Set ◽  
Coulomb Field ◽  
Field Approximation ◽  
Implicit Solvent ◽  
Hydration Free Energy ◽  
Implicit Solvent Model ◽  
Solvent Model

Origin of the overpotentials for HCOO− and CO formation in the electroreduction of CO2 on Cu(211): the reductive desorption processes decide

2018 ◽  
Vol 20 (8) ◽  
pp. 5756-5765 ◽  
Author(s):  
Ling Liu ◽  
Chungen Liu
Keyword(s):  
Free Energy ◽  
Implicit Solvent ◽  
Implicit Solvent Model ◽  
Energy Profiles ◽  
Solvent Model ◽  
Reductive Desorption ◽  
Free Energy Profiles

Potential-related free energy profiles of CO and HCOO− pathways in CO2RR on Cu(211) are computed with implicit solvent model.

Generalized Born implicit solvent models for small molecule hydration free energies

2017 ◽  
Vol 19 (2) ◽  
pp. 1677-1685 ◽  
Author(s):  
Martin Brieg ◽  
Julia Setzler ◽  
Steffen Albert ◽  
Wolfgang Wenzel
Keyword(s):  
Free Energy ◽  
Small Molecules ◽  
Implicit Solvent ◽  
Free Energies ◽  
Hydration Free Energy ◽  
Energy Estimation ◽  
Generalized Born ◽  
Solvent Models ◽  
Molecular Force ◽  
Implicit Solvent Models

Hydration free energy estimation of small molecules from all-atom simulations was widely investigated in recent years, as it provides an essential test of molecular force fields and our understanding of solvation effects.

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