Estudo Teórico Das Ligações De Hidrogênio no Sítio Catalítico da Enzima Ecdisona via cálculos QM/MM e Campo de Força Clássico

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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Bibliographic Details
Main Author: Daniel Augusto Barra de Oliveira
Format: Article
Language:English
Published: Universidade Federal do Tocantins 2017-03-01
Series:Desafios
Subjects:
ONIOM
Ecdisone
Charm Force Field
Online Access:https://sistemas.uft.edu.br/periodicos/index.php/desafios/article/view/3209/9567
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spelling doaj-d9cedf9510fc450a809e9606b7e98c082020-11-24T21:28:59ZengUniversidade 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
collection DOAJ
language English
format Article
sources DOAJ
author Daniel Augusto Barra de Oliveira
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
author_facet Daniel Augusto Barra de Oliveira
author_sort Daniel Augusto Barra de Oliveira
title 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_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_sort estudo teórico das ligações de hidrogênio no sítio catalítico da enzima ecdisona via cálculos qm/mm e campo de força clássico
publisher Universidade Federal do Tocantins
series Desafios
issn 2359-3652
2359-3652
publishDate 2017-03-01
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.
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
_version_ 1725968070318489600

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