Evaluating the relative free energy of hydration of new thrombin inhibitor candidates using the finite difference thermodynamic integration (FDTI) method

2001 ◽  
Vol 85 (6) ◽  
pp. 713-726 ◽  
Author(s):  
Cristiano Ruch Werneck Guimarães ◽  
Ricardo Bicca de Alencastro
Keyword(s):  
Free Energy ◽  
Finite Difference ◽  
Thermodynamic Integration ◽  
Thrombin Inhibitor ◽  
Relative Free Energy ◽  
Energy Of Hydration ◽  
Free Energy Of Hydration

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

Monte Carlo study of free energy of hydration for Li+, Na+, K+, F−, and Cl− with ab initio potentials

1988 ◽  
Vol 88 (12) ◽  
pp. 7766-7771 ◽  
Author(s):  
M. Migliore ◽  
G. Corongiu ◽  
E. Clementi ◽  
G. C. Lie
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Ab Initio ◽  
Monte Carlo Study ◽  
Energy Of Hydration ◽  
Ab Initio Potentials ◽  
Free Energy Of Hydration

scholarly journals The Optimality and Accuracy of Computer Calculations of the Gibbs Free Energy of Hydration of Molecules in the Continuum Models of Solvation

2019 ◽  
Author(s):  
К.М. Шеповалов ◽  
◽  
О.А. Маслова ◽  
С.А. Безносюк ◽  
М.С. Жуковский ◽  
...  
Keyword(s):  
Free Energy ◽  
Gibbs Free Energy ◽  
Continuum Models ◽  
Computer Calculations ◽  
Energy Of Hydration ◽  
Free Energy Of Hydration ◽  
The Continuum

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 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

scholarly journals Non-Boltzmann thermodynamic integration (NBTI) for macromolecular systems: Relative free energy of binding of trypsin to benzamidine and benzylamine

1999 ◽  
Vol 37 (4) ◽  
pp. 641-653 ◽  
Author(s):  
Nobuyuki Ota ◽  
Christopher Stroupe ◽  
J.M.S. Ferreira-da-Silva ◽  
Sapan A. Shah ◽  
Marcos Mares-Guia ◽  
...  
Keyword(s):  
Free Energy ◽  
Thermodynamic Integration ◽  
Relative Free Energy ◽  
Macromolecular Systems ◽  
Free Energy Of Binding

The Free Energies of Hydration of Gaseous Ions

1948 ◽  
Vol 1 (4) ◽  
pp. 480 ◽  
Author(s):  
NS Hush
Keyword(s):  
Free Energy ◽  
Water Molecule ◽  
Pure Water ◽  
Free Energies ◽  
The Real ◽  
Free Energy Of Formation ◽  
Energy Of Hydration ◽  
Free Energy Of Hydration ◽  
Molecule Interaction ◽  
Energy Of Formation

Values of hydration energies of individual ions have usually been obtained by division of sums of energies of hydration of pairs of ions, and those calculated by different authors are usually mutually inconsistent. " Experimental " figures, whenever these are quoted, have always been obtained by assuming the truth of theoretical equations whose accuracy has not been independently checked. The distinction between free energy of ion/water-molecule interaction and the real free energy of hydration of a gaseous ion is pointed out, and the importance of Klein and Lange's measurement of the Volta-potential Hg/Hg+ (soln.), which makes possible the direct calculation of real free energies of hydration of individual ions, thus providing a check on theoretical values, is emphasized. Utilizing this value, the equation - ΔFh� = - ΔFf� + ΔFi� + ΔFs�- 103.92 z kcal. (where ΔFs� is the free energy of formation of the gaseous monatomic element, ΔFi� is the free energy of ionization, ΔFf�is the free energy of formation of the aqueous ion, and ΔFh� is the real free energy of hydration of the ion, of valency z, at 298.2� K.) is derived from fundamental considerations. By means of this equation, the real free energies of hydration of 49 ions are calculated, using the most reliable data. It is proposed that these be provisionally accepted as standard values. Several subsidiary values for important ions are calculated indirectly. The difference between ΔFh� and the free energy of ion/water-molecule interaction is discussed in relation to the surface structure of water : a value of -0.30 v. is derived for the X-potential at the surface of pure water, and it is concluded that at the water/gas interface the positive poles of the surface layer are oriented towards the gas phase. The applicability of a modified Born equation in the calculation of free energies of hydration is discussed, and a modified equation is proposed which yields values of ΔFh� for gaseous ions with noble gas structure in excellent agreement with those calculated independently by the method described above.

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