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

J. Summerfield
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引用次数: 2

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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用Spartan ' 14模拟5-氟尿嘧啶嵌入蒙脱土:分子力学,PM3,和Hartree-Fock
基于如下方程的分子力学计算被用于研究嵌入粘土蒙脱土中的结直肠癌药物5-氟尿嘧啶。目前正在考虑将这种组合作为一种给药系统。自20世纪30年代以来,人们一直在研究粘土的膨胀,但至今仍未完全理解。Spartan ' 14用于计算。由于完整模型中涉及大约300个原子,因此还检查了半经验和从头算基集缩放。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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