An analytic ring closure condition for geometrical algorithm to search the conformational space

Autores
Santagata, Luis Nicolás; Suvire, Fernando Daniel; Enriz, Ricardo Daniel
Año de publicación
2000
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The recently reported geometrical algorithm to search the conformational space (GASCOS) scans conformational space exhaustively using an internal coordinate tree search. Using only geometrical operations and a set of criteria for eliminating chemically unreasonable atomic arrangements, the algorithm generates starting geometries for optimizations by molecular mechanics or by molecular orbital procedures. Up until now GASCOS has been used for linear structures, but an extension to cyclic structures is reported here.
Fil: Santagata, Luis Nicolás. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia; Argentina
Fil: Suvire, Fernando Daniel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia; 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
Materia
SYSTEMATIC CONFORMATIONAL SEARCH
ANALYTIC RING CLOSURE CONDITION
CYCLIC COMPOUNDS
CONFORMATIONAL SPACE SEARCH
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:11336/134967
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/134967
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling An analytic ring closure condition for geometrical algorithm to search the conformational spaceSantagata, Luis NicolásSuvire, Fernando DanielEnriz, Ricardo DanielSYSTEMATIC CONFORMATIONAL SEARCHANALYTIC RING CLOSURE CONDITIONCYCLIC COMPOUNDSCONFORMATIONAL SPACE SEARCHhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The recently reported geometrical algorithm to search the conformational space (GASCOS) scans conformational space exhaustively using an internal coordinate tree search. Using only geometrical operations and a set of criteria for eliminating chemically unreasonable atomic arrangements, the algorithm generates starting geometries for optimizations by molecular mechanics or by molecular orbital procedures. Up until now GASCOS has been used for linear structures, but an extension to cyclic structures is reported here.Fil: Santagata, Luis Nicolás. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia; ArgentinaFil: Suvire, Fernando Daniel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia; 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; ArgentinaElsevier Science2000-07-24info: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/11336/134967Santagata, Luis Nicolás; Suvire, Fernando Daniel; Enriz, Ricardo Daniel; An analytic ring closure condition for geometrical algorithm to search the conformational space; Elsevier Science; Journal of Molecular Structure Theochem; 507; 1-3; 24-7-2000; 89-950166-1280CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S016612809900353Xinfo:eu-repo/semantics/altIdentifier/doi/10.1016/S0166-1280(99)00353-Xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:06:44Zoai:ri.conicet.gov.ar:11336/134967instacron: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 11:06:44.935CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv An analytic ring closure condition for geometrical algorithm to search the conformational space
title An analytic ring closure condition for geometrical algorithm to search the conformational space
spellingShingle An analytic ring closure condition for geometrical algorithm to search the conformational space
Santagata, Luis Nicolás
SYSTEMATIC CONFORMATIONAL SEARCH
ANALYTIC RING CLOSURE CONDITION
CYCLIC COMPOUNDS
CONFORMATIONAL SPACE SEARCH
title_short An analytic ring closure condition for geometrical algorithm to search the conformational space
title_full An analytic ring closure condition for geometrical algorithm to search the conformational space
title_fullStr An analytic ring closure condition for geometrical algorithm to search the conformational space
title_full_unstemmed An analytic ring closure condition for geometrical algorithm to search the conformational space
title_sort An analytic ring closure condition for geometrical algorithm to search the conformational space
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 SYSTEMATIC CONFORMATIONAL SEARCH
ANALYTIC RING CLOSURE CONDITION
CYCLIC COMPOUNDS
CONFORMATIONAL SPACE SEARCH
topic SYSTEMATIC CONFORMATIONAL SEARCH
ANALYTIC RING CLOSURE CONDITION
CYCLIC COMPOUNDS
CONFORMATIONAL SPACE SEARCH
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The recently reported geometrical algorithm to search the conformational space (GASCOS) scans conformational space exhaustively using an internal coordinate tree search. Using only geometrical operations and a set of criteria for eliminating chemically unreasonable atomic arrangements, the algorithm generates starting geometries for optimizations by molecular mechanics or by molecular orbital procedures. Up until now GASCOS has been used for linear structures, but an extension to cyclic structures is reported here.
Fil: Santagata, Luis Nicolás. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia; Argentina
Fil: Suvire, Fernando Daniel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia; 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
description The recently reported geometrical algorithm to search the conformational space (GASCOS) scans conformational space exhaustively using an internal coordinate tree search. Using only geometrical operations and a set of criteria for eliminating chemically unreasonable atomic arrangements, the algorithm generates starting geometries for optimizations by molecular mechanics or by molecular orbital procedures. Up until now GASCOS has been used for linear structures, but an extension to cyclic structures is reported here.
publishDate 2000
dc.date.none.fl_str_mv 2000-07-24
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/11336/134967
Santagata, Luis Nicolás; Suvire, Fernando Daniel; Enriz, Ricardo Daniel; An analytic ring closure condition for geometrical algorithm to search the conformational space; Elsevier Science; Journal of Molecular Structure Theochem; 507; 1-3; 24-7-2000; 89-95
0166-1280
CONICET Digital
CONICET
url http://hdl.handle.net/11336/134967
identifier_str_mv Santagata, Luis Nicolás; Suvire, Fernando Daniel; Enriz, Ricardo Daniel; An analytic ring closure condition for geometrical algorithm to search the conformational space; Elsevier Science; Journal of Molecular Structure Theochem; 507; 1-3; 24-7-2000; 89-95
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/S016612809900353X
info:eu-repo/semantics/altIdentifier/doi/10.1016/S0166-1280(99)00353-X
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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