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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/136294
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T09:51:44Zoai: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:34982025-09-29 09:51:44.724CONICET 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 |
_version_ |
1844613589469495296 |
score |
13.070432 |