Open Journal of Physical Chemistry
Volume 5, Issue 3 (August 2015)
ISSN Print: 2162-1969 ISSN Online: 2162-1977
Google-based Impact Factor: 0.32 Citations
Simulation of 5-Fluorouracil Intercalated into Montmorillonite Using Spartan ’14: Molecular Mechanics, PM3, and Hartree-Fock ()
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ABSTRACT
Molecular mechanics calculations, based on equations such as the one below, are used to investigate a colorectal cancer drug, 5-fluorouracil, intercalated into a clay, montmorillonite. This combination is currently being considered as a drug delivery system. The swelling of clays has been studied since the 1930s and is still not fully understood. Spartan ’14 is used for the calculations. Semi-empirical and ab initio basis set scaling is also examined since there are roughly 300 atoms involved in the full model.
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