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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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Detalhes bibliográficos
Main Authors: Tavagnacco, Letizia, Schnupf, Udo, Mason, Philip E., Saboungi, Marie-Louise, Cesàro, Attilio, Brady, John W.
Formato: Artigo
Idioma:Inglês
Publicado em: 2011
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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