Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data
The Gibbs energy of hydration is an important quantity to understand the molecular behavior in aqueous systems at constant temperature and pressure. In this work we review the performance of some popular force fields, namely TraPPE, OPLS-AA and Gromos, in reproducing the experimental Gibbs energies...
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| Other Authors: | , , , , |
| Format: | article |
| Language: | eng |
| Published: |
2011
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| Subjects: | |
| Online Access: | https://repositorio-aberto.up.pt/handle/10216/104738 |
| Country: | Portugal |
| Oai: | oai:repositorio-aberto.up.pt:10216/104738 |