In Silico Prediction of Drug Solubility: 1. Free Energy of Hydration

2007 ◽  
Vol 111 (7) ◽  
pp. 1872-1882 ◽  
Author(s):  
Jan Westergren ◽  
Lennart Lindfors ◽  
Tobias Höglund ◽  
Kai Lüder ◽  
Sture Nordholm ◽  
...  
Keyword(s):  
Free Energy ◽  
In Silico ◽  
Drug Solubility ◽  
In Silico Prediction ◽  
Energy Of Hydration ◽  
Free Energy Of Hydration

In Silico Prediction of Drug Solubility. 3. Free Energy of Solvation in Pure Amorphous Matter

2007 ◽  
Vol 111 (25) ◽  
pp. 7303-7311 ◽  
Author(s):  
Kai Lüder ◽  
Lennart Lindfors ◽  
Jan Westergren ◽  
Sture Nordholm ◽  
Roland Kjellander
Keyword(s):  
Free Energy ◽  
In Silico ◽  
Drug Solubility ◽  
In Silico Prediction ◽  
Free Energy Of Solvation ◽  
Amorphous Matter

In Silico Prediction of Drug Solubility:  2. Free Energy of Solvation in Pure Melts

2007 ◽  
Vol 111 (7) ◽  
pp. 1883-1892 ◽  
Author(s):  
Kai Lüder ◽  
Lennart Lindfors ◽  
Jan Westergren ◽  
Sture Nordholm ◽  
Roland Kjellander
Keyword(s):  
Free Energy ◽  
In Silico ◽  
Drug Solubility ◽  
In Silico Prediction ◽  
Free Energy Of Solvation

ChemInform Abstract: Development of Three-Dimensional Descriptors Represented by Tensors: Free Energy of Hydration Density Tensor.

ChemInform ◽  
2010 ◽  
Vol 30 (32) ◽  
pp. no-no
Author(s):  
Su Hwan Son ◽  
Cheol Kyu Han ◽  
Soon Kil Ahn ◽  
Jeong Hyeok Yoon ◽  
Kyoung Tai No
Keyword(s):  
Free Energy ◽  
Three Dimensional ◽  
Density Tensor ◽  
Energy Of Hydration ◽  
Free Energy Of Hydration

Oil and water do not mix—hydrophobic hydration

Surfactants ◽  
2019 ◽  
pp. 17-24
Author(s):  
Bob Aveyard
Keyword(s):  
Free Energy ◽  
Water Structure ◽  
Hydrophobic Hydration ◽  
Micelle Formation ◽  
Aqueous Environment ◽  
Thermodynamic Quantities ◽  
Positive Contribution ◽  
Energy Of Hydration ◽  
Free Energy Of Hydration ◽  
Nonpolar Molecules

Many surfactants contain hydrocarbon moieties that are removed from their aqueous environment (‘dehydrated’) in, for example, adsorption and micelle formation. Hydrophobic hydration relates to the interactions between individual nonpolar solute molecules and water, and can be probed using thermodynamic quantities for the dissolution of dilute hydrocarbon vapours to form dilute aqueous solutions. Contrary to the simple expectation that the entropy of hydration of a nonpolar moiety should be positive (due to disruption of water structure), it is large and negative, giving a large positive contribution to the free energy of hydration. The hydration of nonpolar molecules in water leads to an attraction between the molecules in close proximity, which is termed hydrophobic bonding. Although the free energy of hydration of nonpolar groups in bulk aqueous solution is positive, the interaction free energy of nonpolar molecules/groups with interfacial water at an air/water interface is negative.

In silico prediction of linear free energy relationship descriptors of neutral and ionic compounds

RSC Advances ◽  
2015 ◽  
Vol 5 (98) ◽  
pp. 80634-80642 ◽  
Author(s):  
Chul-Woong Cho ◽  
Stefan Stolte ◽  
Yeoung-Sang Yun ◽  
Ingo Krossing ◽  
Jorg Thöming
Keyword(s):  
Free Energy ◽  
In Silico ◽  
Prediction Models ◽  
Molar Refraction ◽  
Linear Free Energy Relationship ◽  
In Silico Prediction ◽  
Linear Free Energy ◽  
Neutral Compounds ◽  
Ionic Compounds

Prediction models for LFER descriptors – excess molar refraction (E), dipolarity/polarizability (S), H-bonding acidity (A) & basicity (B), McGowan volume (V), and interaction of cations (J+) and anions (J−) – of both ionic and neutral compounds.

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