Análise vibracional do α-tocoferol
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Data
2010-11-29
Autores
Koga, Daniel Inoue [UNESP]
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Universidade Estadual Paulista (Unesp)
Resumo
O α-tocoferol é a principal dentre as moléculas que desempenham o papel biológico de vitamina E, sendo a que apresenta maior biodisponibilidade e atividade. Além dos papéis como vitamina, o α-tocoferol tem diversas funções no organismo incluindo a inibição de proteínas da família PLA2. Esse trabalho apresenta a análise vibracional do α-tocoferol inteiro no vácuo seguido pela otimização geométrica da molécula em ambiente protéico. O estudo do tocoferol no vácuo foi realizado dentro do formalismo do DFT usando o funcional de correlação-troca B3LYP e a base de funções 6-311G**. A análise vibracional foi realizada em um programa desenvolvido pelo autor. Em ambiente protéico, o processo foi dividido em duas etapas: a otimização geométrica do sistema inteiro no formalismo da dinâmica molecular e a otimização somente do ligante e de um envelope protéico em DFT. Por dificuldades computacionais não foi possível a análise vibracional do sistema.
The α-tocopherol is the most important molecule which has the biological role of vitamin E, having the greatest biodisponibility and activity. Besides its vitamin roles, the α- tocopherol has many functions in organisms including the inhibition of proteins of the PLA2 family. This work presents the vibrational analysis of the whole α-tocoferol in vacuum followed by the geometric optimization of the molecule in protein environment. The study of tocopherol in vacuum was done in the DFT framework using the B3LYP exchangecorrelation functional with the 6-311G** function basis and the vibrational analysis was done by a program developed by the author. The process was divided in two steps for the study in protein environment: the geometrical optimization of the whole system in the molecular dynamics framework and the optimization of the ligand and a protein envelope in DFT. Due to computational troubles it was not possible to perform the vibrational analysis of this system.
The α-tocopherol is the most important molecule which has the biological role of vitamin E, having the greatest biodisponibility and activity. Besides its vitamin roles, the α- tocopherol has many functions in organisms including the inhibition of proteins of the PLA2 family. This work presents the vibrational analysis of the whole α-tocoferol in vacuum followed by the geometric optimization of the molecule in protein environment. The study of tocopherol in vacuum was done in the DFT framework using the B3LYP exchangecorrelation functional with the 6-311G** function basis and the vibrational analysis was done by a program developed by the author. The process was divided in two steps for the study in protein environment: the geometrical optimization of the whole system in the molecular dynamics framework and the optimization of the ligand and a protein envelope in DFT. Due to computational troubles it was not possible to perform the vibrational analysis of this system.
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Palavras-chave
Biofísica, Biologia molecular, Molecular biology, Molecular biophysics, Biophysics
Como citar
KOGA, Daniel Inoue. Análise vibracional do α-tocoferol. 2010. 69 f. Dissertação (mestrado) - Universidade Estadual Paulista, Instituto de Biociências, Letras e Ciências Exatas, 2010.