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http://dx.doi.org/10.1021/ed059p1063

has been cited by the following article:

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

  AUTHORS: John H. Summerfield

  KEYWORDS: Quantum Chemistry, Clays, Spartan ’14

  JOURNAL NAME: Open Journal of Physical Chemistry, Vol.5 No.3, July 28, 2015

  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.