Fast and accurate calculation of hydration energies of molecules and ions

2020 ◽  
Vol 22 (26) ◽  
pp. 14591-14598
Author(s):  
Alexander A. Voityuk ◽  
Sergei F. Vyboishchikov
Keyword(s):  
Free Energy ◽  
Efficient Method ◽  
Hydration Free Energy ◽  
Accurate Calculation ◽  
Hydration Energies

An accurate and efficient method for calculation of hydration free energy of ions and neutral molecules is presented.

A simple COSMO-based method for calculation of hydration energies of neutral molecules

2019 ◽  
Vol 21 (34) ◽  
pp. 18706-18713 ◽  
Author(s):  
Alexander A. Voityuk ◽  
Sergei F. Vyboishchikov
Keyword(s):  
Free Energy ◽  
Accurate Method ◽  
Hydration Free Energy ◽  
Hydration Energies

A simple yet accurate method to estimate hydration free energy of neutral molecules is developed.

Can the anomalous aqueous solubility of β-cyclodextrin be explained by its hydration free energy alone?

2008 ◽  
Vol 10 (22) ◽  
pp. 3236 ◽  
Author(s):  
Wensheng Cai ◽  
Tingting Sun ◽  
Xueguang Shao ◽  
Christophe Chipot
Keyword(s):  
Free Energy ◽  
Aqueous Solubility ◽  
Hydration Free Energy

Length-Scale Dependence of Hydration Free Energy: Effect of Solute Charge

2011 ◽  
Vol 145 (2) ◽  
pp. 253-264 ◽  
Author(s):  
Jihang Wang ◽  
Dusan Bratko ◽  
Alenka Luzar
Keyword(s):  
Free Energy ◽  
Scale Dependence ◽  
Length Scale ◽  
Hydration Free Energy ◽  
Energy Effect

An efficient method for computing excess free energy of liquid

2017 ◽  
Vol 61 (1) ◽  
pp. 135-140 ◽  
Author(s):  
Jianing Song ◽  
Linqiong Qiu ◽  
John Z. H. Zhang
Keyword(s):  
Free Energy ◽  
Efficient Method ◽  
Excess Free Energy

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.

scholarly journals Accurate calculation of the absolute free energy of binding for drug molecules

2016 ◽  
Vol 7 (1) ◽  
pp. 207-218 ◽  
Author(s):  
Matteo Aldeghi ◽  
Alexander Heifetz ◽  
Michael J. Bodkin ◽  
Stefan Knapp ◽  
Philip C. Biggin
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Free Energy Calculations ◽  
Accurate Calculation ◽  
Energy Calculations ◽  
Thermodynamic Cycles ◽  
Drug Molecules ◽  
The Absolute ◽  
Free Energy Of Binding

Free energy calculations based on molecular dynamics and thermodynamic cycles accurately reproduce experimental affinities of diverse bromodomain inhibitors.

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