Ontology highlight
ABSTRACT:
SUBMITTER: Tavagnacco L
PROVIDER: S-EPMC3189405 | biostudies-literature | 2011 Sep
REPOSITORIES: biostudies-literature
Tavagnacco Letizia L Schnupf Udo U Mason Philip E PE Saboungi Marie-Louise ML Cesàro Attilio A Brady John W JW
The journal of physical chemistry. B 20110830 37
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. Simulations were also conducted for single caffeine molecules in water using two different water models (TIP3P and TIP4P). Water was found to structure in a complex fashion around the planar caffeine molecule ...[more]