Using molecular simulation to predict solute solvation and partition coefficients in solvents of different polarity
A methodology is proposed for the prediction of the Gibbs energy of solvation (Delta(Solv)G) based on MD simulations. The methodology is then used to predict DSolvG of four solutes (namely propane, benzene, ethanol and acetone) in several solvents of different polarities (including n-hexane, n-hexad...
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| Other Authors: | , , , |
| Format: | article |
| Language: | eng |
| Published: |
2011
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| Subjects: | |
| Online Access: | https://hdl.handle.net/10216/104716 |
| Country: | Portugal |
| Oai: | oai:repositorio-aberto.up.pt:10216/104716 |