{"title":"用Spartan ' 14模拟5-氟尿嘧啶嵌入蒙脱土:分子力学，PM3，和Hartree-Fock","authors":"J. Summerfield","doi":"10.4236/OJPC.2015.53006","DOIUrl":null,"url":null,"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.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2015-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":"{\"title\":\"Simulation of 5-Fluorouracil Intercalated into Montmorillonite Using Spartan ’14: Molecular Mechanics, PM3, and Hartree-Fock\",\"authors\":\"J. Summerfield\",\"doi\":\"10.4236/OJPC.2015.53006\",\"DOIUrl\":null,\"url\":null,\"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.\",\"PeriodicalId\":59839,\"journal\":{\"name\":\"物理化学期刊(英文)\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2015-07-28\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"物理化学期刊(英文)\",\"FirstCategoryId\":\"1089\",\"ListUrlMain\":\"https://doi.org/10.4236/OJPC.2015.53006\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"物理化学期刊(英文)","FirstCategoryId":"1089","ListUrlMain":"https://doi.org/10.4236/OJPC.2015.53006","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Simulation of 5-Fluorouracil Intercalated into Montmorillonite Using Spartan ’14: Molecular Mechanics, PM3, and Hartree-Fock
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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