In silico prediction of drug solubility: 1: Free energy of hydration
Article Abstract:
The study uses the free energy of the perturbation method and the optimized potential for the liquid simulations to take the first step for the computational prediction of drug solubility by measuring the free energy of hydration. The analysis provides an accurate demonstration of the macroscopic surface tension of water, which is not in agreement with the surface tension for water around a spherical cavity that normally is supposed to be dependent on the size of the cavity.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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In silico prediction of drug solubility: 2: Free energy of solvation in pure melts
Article Abstract:
The free energy perturbation method is employed to study the free energy of solvation of a drug molecule in its pure drug melt, which is supposed to be considered the second step in predicting the solubility of drugs in water. The analysis reveals contradictory results, revealing that the Coulomb interactions are much weaker in pure drug systems, whereas the van der Waals interactions are extremely important and highly influence the interaction.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
User Contributions:
Comment about this article or add new information about this topic:
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