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Molecular Dynamics Simulation Studies of Caffeine Aggregation in Aqueous Solution
Molecular dynamics simulations were carried out on a system of eight independent caffeine molecules in a periodic box of water at 300 K, representing a solution near the solubility limit for caffeine at room temperature, using a newly-developed CHARMM-type force field for caffeine in water. Simulati...
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| Main Authors: | , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2011
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3189405/ https://ncbi.nlm.nih.gov/pubmed/21812485 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp2021352 |
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