A matrix representation for the geometrical algorithm to search the conformational space (GASCOS) for flexible linear molecules

Autores
Santagata, Luis Nicolás; Suvire, Fernando Daniel; Enriz, Ricardo Daniel
Año de publicación
2001
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Matrix representation has been developed for two successive rotations (α, β) in order to calculate easily the atomic coordinates (as well as non-bonded distances) from the initial molecular geometry and the dihedral angles applied (α, β). It has been shown that the numerical quantities in the matrices involved, can be calculated from the initial molecular configuration. In addition to these matrices only analytic functions were needed with explicit dependence on the dihedral angles (α, β) to calculate the position vectors of the constituting atoms. Hopefully, the generalized method can be adapted to peptide folding with particular emphasis to the side-chain/side chain interaction.
Fil: Santagata, Luis Nicolás. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Departamento de Física; Argentina
Fil: Suvire, Fernando Daniel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Departamento de Química; Argentina
Fil: Enriz, Ricardo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Departamento de Química; Argentina
Materia
CONFORMATIONAL SPACE
FLEXIBLE MOLECULES
GEOMETRICAL SEARCH
MATRIX EQUATIONS
MOLECULAR FOLDING
NON-BONDED DISTANCES
SIDE-CHAIN INTERACTION IN PROTEINS
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/136294
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/136294
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A matrix representation for the geometrical algorithm to search the conformational space (GASCOS) for flexible linear moleculesSantagata, Luis NicolásSuvire, Fernando DanielEnriz, Ricardo DanielCONFORMATIONAL SPACEFLEXIBLE MOLECULESGEOMETRICAL SEARCHMATRIX EQUATIONSMOLECULAR FOLDINGNON-BONDED DISTANCESSIDE-CHAIN INTERACTION IN PROTEINShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Matrix representation has been developed for two successive rotations (α, β) in order to calculate easily the atomic coordinates (as well as non-bonded distances) from the initial molecular geometry and the dihedral angles applied (α, β). It has been shown that the numerical quantities in the matrices involved, can be calculated from the initial molecular configuration. In addition to these matrices only analytic functions were needed with explicit dependence on the dihedral angles (α, β) to calculate the position vectors of the constituting atoms. Hopefully, the generalized method can be adapted to peptide folding with particular emphasis to the side-chain/side chain interaction.Fil: Santagata, Luis Nicolás. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Departamento de Física; ArgentinaFil: Suvire, Fernando Daniel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Departamento de Química; ArgentinaFil: Enriz, Ricardo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Departamento de Química; ArgentinaElsevier Science2001-08-27info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/136294Santagata, Luis Nicolás; Suvire, Fernando Daniel; Enriz, Ricardo Daniel; A matrix representation for the geometrical algorithm to search the conformational space (GASCOS) for flexible linear molecules; Elsevier Science; Journal of Molecular Structure Theochem; 571; 1-3; 27-8-2001; 91-980166-1280CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0166128001005711info:eu-repo/semantics/altIdentifier/doi/10.1016/S0166-1280(01)00571-1info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:21:08Zoai:ri.conicet.gov.ar:11336/136294instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 11:21:08.642CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A matrix representation for the geometrical algorithm to search the conformational space (GASCOS) for flexible linear molecules
title A matrix representation for the geometrical algorithm to search the conformational space (GASCOS) for flexible linear molecules
spellingShingle A matrix representation for the geometrical algorithm to search the conformational space (GASCOS) for flexible linear molecules
Santagata, Luis Nicolás
CONFORMATIONAL SPACE
FLEXIBLE MOLECULES
GEOMETRICAL SEARCH
MATRIX EQUATIONS
MOLECULAR FOLDING
NON-BONDED DISTANCES
SIDE-CHAIN INTERACTION IN PROTEINS
title_short A matrix representation for the geometrical algorithm to search the conformational space (GASCOS) for flexible linear molecules
title_full A matrix representation for the geometrical algorithm to search the conformational space (GASCOS) for flexible linear molecules
title_fullStr A matrix representation for the geometrical algorithm to search the conformational space (GASCOS) for flexible linear molecules
title_full_unstemmed A matrix representation for the geometrical algorithm to search the conformational space (GASCOS) for flexible linear molecules
title_sort A matrix representation for the geometrical algorithm to search the conformational space (GASCOS) for flexible linear molecules
dc.creator.none.fl_str_mv Santagata, Luis Nicolás
Suvire, Fernando Daniel
Enriz, Ricardo Daniel
author Santagata, Luis Nicolás
author_facet Santagata, Luis Nicolás
Suvire, Fernando Daniel
Enriz, Ricardo Daniel
author_role author
author2 Suvire, Fernando Daniel
Enriz, Ricardo Daniel
author2_role author
author
dc.subject.none.fl_str_mv CONFORMATIONAL SPACE
FLEXIBLE MOLECULES
GEOMETRICAL SEARCH
MATRIX EQUATIONS
MOLECULAR FOLDING
NON-BONDED DISTANCES
SIDE-CHAIN INTERACTION IN PROTEINS
topic CONFORMATIONAL SPACE
FLEXIBLE MOLECULES
GEOMETRICAL SEARCH
MATRIX EQUATIONS
MOLECULAR FOLDING
NON-BONDED DISTANCES
SIDE-CHAIN INTERACTION IN PROTEINS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Matrix representation has been developed for two successive rotations (α, β) in order to calculate easily the atomic coordinates (as well as non-bonded distances) from the initial molecular geometry and the dihedral angles applied (α, β). It has been shown that the numerical quantities in the matrices involved, can be calculated from the initial molecular configuration. In addition to these matrices only analytic functions were needed with explicit dependence on the dihedral angles (α, β) to calculate the position vectors of the constituting atoms. Hopefully, the generalized method can be adapted to peptide folding with particular emphasis to the side-chain/side chain interaction.
Fil: Santagata, Luis Nicolás. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Departamento de Física; Argentina
Fil: Suvire, Fernando Daniel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Departamento de Química; Argentina
Fil: Enriz, Ricardo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Departamento de Química; Argentina
description Matrix representation has been developed for two successive rotations (α, β) in order to calculate easily the atomic coordinates (as well as non-bonded distances) from the initial molecular geometry and the dihedral angles applied (α, β). It has been shown that the numerical quantities in the matrices involved, can be calculated from the initial molecular configuration. In addition to these matrices only analytic functions were needed with explicit dependence on the dihedral angles (α, β) to calculate the position vectors of the constituting atoms. Hopefully, the generalized method can be adapted to peptide folding with particular emphasis to the side-chain/side chain interaction.
publishDate 2001
dc.date.none.fl_str_mv 2001-08-27
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/136294
Santagata, Luis Nicolás; Suvire, Fernando Daniel; Enriz, Ricardo Daniel; A matrix representation for the geometrical algorithm to search the conformational space (GASCOS) for flexible linear molecules; Elsevier Science; Journal of Molecular Structure Theochem; 571; 1-3; 27-8-2001; 91-98
0166-1280
CONICET Digital
CONICET
url http://hdl.handle.net/11336/136294
identifier_str_mv Santagata, Luis Nicolás; Suvire, Fernando Daniel; Enriz, Ricardo Daniel; A matrix representation for the geometrical algorithm to search the conformational space (GASCOS) for flexible linear molecules; Elsevier Science; Journal of Molecular Structure Theochem; 571; 1-3; 27-8-2001; 91-98
0166-1280
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0166128001005711
info:eu-repo/semantics/altIdentifier/doi/10.1016/S0166-1280(01)00571-1
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.982451

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