{"title":"掺杂Zr石墨烯上胸腺嘧啶吸附的DFT研究","authors":"Jawaher Qasem, B. Lone","doi":"10.1063/5.0061394","DOIUrl":null,"url":null,"abstract":"Our density functional method calculations reveal the molecular interaction of biomolecule deoxyribonucleic acid (DNA) nucleobase Thymine (T) on Zirconium (Zr) doped graphene to investigate the biomedical applications including dental implants, knee and chronic kidney disease. The complex system depends on molecular structural and electronic properties of the doped Zirconium atom. The different parameters were evaluated including adsorption energies, HOMO, LUMO, dipole moment and density of states (DOS). The complex system studied suggest promising template for DNA related research; particularly in biomedical field.","PeriodicalId":18837,"journal":{"name":"NATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF MATERIALS: NCPCM2020","volume":"26 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2021-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"DFT study of thymine adsorption on Zr doped graphene\",\"authors\":\"Jawaher Qasem, B. Lone\",\"doi\":\"10.1063/5.0061394\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Our density functional method calculations reveal the molecular interaction of biomolecule deoxyribonucleic acid (DNA) nucleobase Thymine (T) on Zirconium (Zr) doped graphene to investigate the biomedical applications including dental implants, knee and chronic kidney disease. The complex system depends on molecular structural and electronic properties of the doped Zirconium atom. The different parameters were evaluated including adsorption energies, HOMO, LUMO, dipole moment and density of states (DOS). The complex system studied suggest promising template for DNA related research; particularly in biomedical field.\",\"PeriodicalId\":18837,\"journal\":{\"name\":\"NATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF MATERIALS: NCPCM2020\",\"volume\":\"26 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2021-09-13\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"NATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF MATERIALS: NCPCM2020\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1063/5.0061394\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"NATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF MATERIALS: NCPCM2020","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1063/5.0061394","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
DFT study of thymine adsorption on Zr doped graphene
Our density functional method calculations reveal the molecular interaction of biomolecule deoxyribonucleic acid (DNA) nucleobase Thymine (T) on Zirconium (Zr) doped graphene to investigate the biomedical applications including dental implants, knee and chronic kidney disease. The complex system depends on molecular structural and electronic properties of the doped Zirconium atom. The different parameters were evaluated including adsorption energies, HOMO, LUMO, dipole moment and density of states (DOS). The complex system studied suggest promising template for DNA related research; particularly in biomedical field.
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