Molecular simulation of absolute hydration Gibbs energies of polar compounds
In this work, we present simulation-based predictions of the absolute hydration energy for several simple polar molecules with different functional groups, as well as for more complex multifunctional molecules. Our calculations were performed using the thermodynamic integration methodology where ele...
| Autor principal: | |
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| Outros Autores: | , , , |
| Formato: | article |
| Idioma: | eng |
| Publicado em: |
2010
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| Assuntos: | |
| Texto completo: | https://hdl.handle.net/10216/97012 |
| País: | Portugal |
| Oai: | oai:repositorio-aberto.up.pt:10216/97012 |