Solubility of organic compounds in water/octanol systems. A expanded ensemble molecular dynamics simulation study of log P parameters
Article Abstract:
An expanded ensemble method provides a way to calculate solvation free energies and the partition coefficients for typical and complex drug structures based on atomistic molecular dynamic simulations. The expanded ensemble technique, implemented within molecular dynamic scheme, is adapted to treat molecules and the solvation free energy of organic solute molecules is found to be sensitive.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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Development of a knowledge-based potential for crystals of small organic molecules: calculation of energy surfaces for C=O...H-N hydrogen bonds
Article Abstract:
The derivation of a knowledge-based potential for intermolecular interactions for the statistical information stored in the Cambridge Structural Database is described. A statistical mechanical method that relates the occurrences of intermolecular contacts in the database of their energies is developed.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
User Contributions:
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