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.