Molecular simulation of the hydration Gibbs energy of barbiturates
In the present work, molecular dynamics calculations of the Gibbs energy of hydration of 10 different substituted barbiturates in SPC/E water were performed using thermodynamic integration. Given that experimental determination of the Gibbs hydration energy for this class of compounds is currently u...
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| Other Authors: | , , , |
| Format: | article |
| Language: | eng |
| Published: |
2010
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| Subjects: | |
| Online Access: | https://hdl.handle.net/10216/91721 |
| Country: | Portugal |
| Oai: | oai:repositorio-aberto.up.pt:10216/91721 |