Simulation of 5-Fluorouracil Intercalated into Montmorillonite Using Spartan ’14: Molecular Mechanics, PM3, and Hartree-Fock

DOI: 10.4236/ojpc.2015.53006   PDF   HTML   XML   3,825 Downloads   4,541 Views  

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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Summerfield, J. (2015) Simulation of 5-Fluorouracil Intercalated into Montmorillonite Using Spartan ’14: Molecular Mechanics, PM3, and Hartree-Fock. Open Journal of Physical Chemistry, 5, 49-55. doi: 10.4236/ojpc.2015.53006.

Conflicts of Interest

The authors declare no conflicts of interest.

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