Estudo Teórico Das Ligações De Hidrogênio no Sítio Catalítico da Enzima Ecdisona via cálculos QM/MM e Campo de Força Clássico
The metabolite 20-hydroxyequidisone is responsible for initiate changes in insectsexosqueleton. This molecule is also associated with supplementary feed and it may be used as inductors in transgenic researches. Therefore the understanding of biochemical process associated with enzyme/mol...
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| Format: | Article |
| Language: | English |
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Universidade Federal do Tocantins
2017-03-01
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| Series: | Desafios |
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| Online Access: | https://sistemas.uft.edu.br/periodicos/index.php/desafios/article/view/3209/9567 |
| _version_ | 1819048198281363456 |
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| author | Daniel Augusto Barra de Oliveira |
| author_facet | Daniel Augusto Barra de Oliveira |
| author_sort | Daniel Augusto Barra de Oliveira |
| collection | DOAJ |
| description | The metabolite 20-hydroxyequidisone is responsible for initiate changes in insectsexosqueleton. This molecule is also associated with supplementary feed and it may be used as inductors in transgenic researches. Therefore the understanding of biochemical process associated with enzyme/molecule interaction is essential to comprehend all the biological phenomenon that the 20-hydroxyequidisone is involved. For this reason the molecular modeling play an important rule to understand which interaction or bond is more important to describe the enzyme/molecule docking. In this work it was performed anoptimization using an ONIOM ( QM/MM) approach based on quantum mechanics/classical mechanics and force field approaches for all enzyme that were compared with experimental hydrogen bond data provided by x ray data. The results show that the calculation using ONIOM (B3LYP/UFF) has more accuracy than Charm force field for entire enzime in order to describe hydrogen bonds in catalytic site. |
| first_indexed | 2024-12-21T11:12:26Z |
| format | Article |
| id | doaj.art-d9cedf9510fc450a809e9606b7e98c08 |
| institution | Directory Open Access Journal |
| issn | 2359-3652 2359-3652 |
| language | English |
| last_indexed | 2024-12-21T11:12:26Z |
| publishDate | 2017-03-01 |
| publisher | Universidade Federal do Tocantins |
| record_format | Article |
| series | Desafios |
| spelling | doaj.art-d9cedf9510fc450a809e9606b7e98c082022-12-21T19:06:02ZengUniversidade Federal do TocantinsDesafios2359-36522359-36522017-03-014113013410.20873/uft.2359-3652.2017v4n1p130Estudo Teórico Das Ligações De Hidrogênio no Sítio Catalítico da Enzima Ecdisona via cálculos QM/MM e Campo de Força ClássicoDaniel Augusto Barra de Oliveira0Universidade Federal do TocantinsThe metabolite 20-hydroxyequidisone is responsible for initiate changes in insectsexosqueleton. This molecule is also associated with supplementary feed and it may be used as inductors in transgenic researches. Therefore the understanding of biochemical process associated with enzyme/molecule interaction is essential to comprehend all the biological phenomenon that the 20-hydroxyequidisone is involved. For this reason the molecular modeling play an important rule to understand which interaction or bond is more important to describe the enzyme/molecule docking. In this work it was performed anoptimization using an ONIOM ( QM/MM) approach based on quantum mechanics/classical mechanics and force field approaches for all enzyme that were compared with experimental hydrogen bond data provided by x ray data. The results show that the calculation using ONIOM (B3LYP/UFF) has more accuracy than Charm force field for entire enzime in order to describe hydrogen bonds in catalytic site.https://sistemas.uft.edu.br/periodicos/index.php/desafios/article/view/3209/9567ONIOMEcdisoneCharm Force Field |
| spellingShingle | Daniel Augusto Barra de Oliveira Estudo Teórico Das Ligações De Hidrogênio no Sítio Catalítico da Enzima Ecdisona via cálculos QM/MM e Campo de Força Clássico Desafios ONIOM Ecdisone Charm Force Field |
| title | Estudo Teórico Das Ligações De Hidrogênio no Sítio Catalítico da Enzima Ecdisona via cálculos QM/MM e Campo de Força Clássico |
| title_full | Estudo Teórico Das Ligações De Hidrogênio no Sítio Catalítico da Enzima Ecdisona via cálculos QM/MM e Campo de Força Clássico |
| title_fullStr | Estudo Teórico Das Ligações De Hidrogênio no Sítio Catalítico da Enzima Ecdisona via cálculos QM/MM e Campo de Força Clássico |
| title_full_unstemmed | Estudo Teórico Das Ligações De Hidrogênio no Sítio Catalítico da Enzima Ecdisona via cálculos QM/MM e Campo de Força Clássico |
| title_short | Estudo Teórico Das Ligações De Hidrogênio no Sítio Catalítico da Enzima Ecdisona via cálculos QM/MM e Campo de Força Clássico |
| title_sort | estudo teorico das ligacoes de hidrogenio no sitio catalitico da enzima ecdisona via calculos qm mm e campo de forca classico |
| topic | ONIOM Ecdisone Charm Force Field |
| url | https://sistemas.uft.edu.br/periodicos/index.php/desafios/article/view/3209/9567 |
| work_keys_str_mv | AT danielaugustobarradeoliveira estudoteoricodasligacoesdehidrogenionositiocataliticodaenzimaecdisonaviacalculosqmmmecampodeforcaclassico |