AI Article Synopsis
- The three-dimensional reference interaction site model molecular solvation theory, using the Kovalenko-Hirata closure relation, is effective in predicting solvation characteristics for various (bio)chemical systems.
- Accurately calculating hydration free energy is crucial for applying solvation models, leading to the development of an extensive database of experimental solvation free energies for analysis.
- The general Amber force field shows good performance for hydration calculations, while careful attention is needed for solute charge assignments when using the universal force field.
Article Abstract
The three-dimensional reference interaction site model molecular solvation theory with the Kovalenko-Hirata closure relation has been shown to produce excellent solvation characteristics for a large class of (bio)chemical systems in solution. Correct calculation of hydration free energy is central to successful application of any solvation model. In order to find out the best possible force-field parameters to be used for hydration free energy calculation with the aforementioned theory, we have developed an extended database containing a large number of experimental solvation free energies available in the current literature and used a plethora of theoretical models for assessment. The general Amber force field was found to perform satisfactorily, whereas special care should be taken in solute charge assignment with the universal force field.
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| http://dx.doi.org/10.1021/acs.jpca.9b01623 | DOI Listing |
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