SAMTa - A new proposal for computational analysis of molecular dynamics - 10.4025/actascitechnol.v32i4.2258

Detalhes bibliográficos
Autor(a) principal: Carvalho, Bernardo de Assis
Data de Publicação: 2010
Outros Autores: Ramalho, Teodorico Castro, Cunha, Elaine Fontes Ferreira da, Lago, Daniel Guimarães do
Tipo de documento: Artigo
Idioma: por
Título da fonte: Acta scientiarum. Technology (Online)
Texto Completo: http://www.periodicos.uem.br/ojs/index.php/ActaSciTechnol/article/view/2258
Resumo: This article provides an overview of the implementation of the System for Molecular Analysis of Trajectories (SAMTa, acronym in Portuguese). It addresses the simulation of molecular compounds using computer approaches, the method of selection by mathematical analysis using K-Means. The results on the development and use of the software are illustrated with a case study concerning EPSP synthase inhibitors.
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spelling SAMTa - A new proposal for computational analysis of molecular dynamics - 10.4025/actascitechnol.v32i4.2258SAMTa - Uma nova proposta para análise computacional de dinâmicas moleculares - 10.4025/actascitechnol.v32i4.2258SAMTamolecular dynamics analysiscomputational chemistrymathematical analysisK-Means algorithmSAMTaanálise de dinâmicas molecularesquímica computacionalanálise matemáticaalgoritmo K-Means1.06.01.01-5This article provides an overview of the implementation of the System for Molecular Analysis of Trajectories (SAMTa, acronym in Portuguese). It addresses the simulation of molecular compounds using computer approaches, the method of selection by mathematical analysis using K-Means. The results on the development and use of the software are illustrated with a case study concerning EPSP synthase inhibitors.Este artigo trata de uma síntese sobre a aplicação SAMTa (Sistema de Análise Molecular de Trajetórias). Aborda sobre a simulação de compostos moleculares, utilizando recursos computacionais, o método de seleção por análise matemática e sua proposta de solução pelo algoritmo de clustering K-Means. Apresenta resultados acerca do desenvolvimento e utilização do software, ilustrando com um estudo de caso de desenvolvimento de inibidores da EPSP sintase.Universidade Estadual De Maringá2010-12-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionDesenvolvimento de Softwareapplication/pdfhttp://www.periodicos.uem.br/ojs/index.php/ActaSciTechnol/article/view/225810.4025/actascitechnol.v32i4.2258Acta Scientiarum. Technology; Vol 32 No 4 (2010); 355-360Acta Scientiarum. Technology; v. 32 n. 4 (2010); 355-3601806-25631807-8664reponame:Acta scientiarum. Technology (Online)instname:Universidade Estadual de Maringá (UEM)instacron:UEMporhttp://www.periodicos.uem.br/ojs/index.php/ActaSciTechnol/article/view/2258/2258Carvalho, Bernardo de AssisRamalho, Teodorico CastroCunha, Elaine Fontes Ferreira daLago, Daniel Guimarães doinfo:eu-repo/semantics/openAccess2024-05-17T13:02:43Zoai:periodicos.uem.br/ojs:article/2258Revistahttps://www.periodicos.uem.br/ojs/index.php/ActaSciTechnol/indexPUBhttps://www.periodicos.uem.br/ojs/index.php/ActaSciTechnol/oai||actatech@uem.br1807-86641806-2563opendoar:2024-05-17T13:02:43Acta scientiarum. Technology (Online) - Universidade Estadual de Maringá (UEM)false
dc.title.none.fl_str_mv SAMTa - A new proposal for computational analysis of molecular dynamics - 10.4025/actascitechnol.v32i4.2258
SAMTa - Uma nova proposta para análise computacional de dinâmicas moleculares - 10.4025/actascitechnol.v32i4.2258
title SAMTa - A new proposal for computational analysis of molecular dynamics - 10.4025/actascitechnol.v32i4.2258
spellingShingle SAMTa - A new proposal for computational analysis of molecular dynamics - 10.4025/actascitechnol.v32i4.2258
Carvalho, Bernardo de Assis
SAMTa
molecular dynamics analysis
computational chemistry
mathematical analysis
K-Means algorithm
SAMTa
análise de dinâmicas moleculares
química computacional
análise matemática
algoritmo K-Means
1.06.01.01-5
title_short SAMTa - A new proposal for computational analysis of molecular dynamics - 10.4025/actascitechnol.v32i4.2258
title_full SAMTa - A new proposal for computational analysis of molecular dynamics - 10.4025/actascitechnol.v32i4.2258
title_fullStr SAMTa - A new proposal for computational analysis of molecular dynamics - 10.4025/actascitechnol.v32i4.2258
title_full_unstemmed SAMTa - A new proposal for computational analysis of molecular dynamics - 10.4025/actascitechnol.v32i4.2258
title_sort SAMTa - A new proposal for computational analysis of molecular dynamics - 10.4025/actascitechnol.v32i4.2258
author Carvalho, Bernardo de Assis
author_facet Carvalho, Bernardo de Assis
Ramalho, Teodorico Castro
Cunha, Elaine Fontes Ferreira da
Lago, Daniel Guimarães do
author_role author
author2 Ramalho, Teodorico Castro
Cunha, Elaine Fontes Ferreira da
Lago, Daniel Guimarães do
author2_role author
author
author
dc.contributor.author.fl_str_mv Carvalho, Bernardo de Assis
Ramalho, Teodorico Castro
Cunha, Elaine Fontes Ferreira da
Lago, Daniel Guimarães do
dc.subject.por.fl_str_mv SAMTa
molecular dynamics analysis
computational chemistry
mathematical analysis
K-Means algorithm
SAMTa
análise de dinâmicas moleculares
química computacional
análise matemática
algoritmo K-Means
1.06.01.01-5
topic SAMTa
molecular dynamics analysis
computational chemistry
mathematical analysis
K-Means algorithm
SAMTa
análise de dinâmicas moleculares
química computacional
análise matemática
algoritmo K-Means
1.06.01.01-5
description This article provides an overview of the implementation of the System for Molecular Analysis of Trajectories (SAMTa, acronym in Portuguese). It addresses the simulation of molecular compounds using computer approaches, the method of selection by mathematical analysis using K-Means. The results on the development and use of the software are illustrated with a case study concerning EPSP synthase inhibitors.
publishDate 2010
dc.date.none.fl_str_mv 2010-12-02
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Desenvolvimento de Software
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://www.periodicos.uem.br/ojs/index.php/ActaSciTechnol/article/view/2258
10.4025/actascitechnol.v32i4.2258
url http://www.periodicos.uem.br/ojs/index.php/ActaSciTechnol/article/view/2258
identifier_str_mv 10.4025/actascitechnol.v32i4.2258
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv http://www.periodicos.uem.br/ojs/index.php/ActaSciTechnol/article/view/2258/2258
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Universidade Estadual De Maringá
publisher.none.fl_str_mv Universidade Estadual De Maringá
dc.source.none.fl_str_mv Acta Scientiarum. Technology; Vol 32 No 4 (2010); 355-360
Acta Scientiarum. Technology; v. 32 n. 4 (2010); 355-360
1806-2563
1807-8664
reponame:Acta scientiarum. Technology (Online)
instname:Universidade Estadual de Maringá (UEM)
instacron:UEM
instname_str Universidade Estadual de Maringá (UEM)
instacron_str UEM
institution UEM
reponame_str Acta scientiarum. Technology (Online)
collection Acta scientiarum. Technology (Online)
repository.name.fl_str_mv Acta scientiarum. Technology (Online) - Universidade Estadual de Maringá (UEM)
repository.mail.fl_str_mv ||actatech@uem.br
_version_ 1799315332095016960

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