Partially relaxed ring closure conditions for geometrical algorithm to search the conformational space for minimum energy conformations

Autores
Santagata, Luis Nicolás; Suvire, Fernando Daniel; Enriz, Ricardo Daniel
Año de publicación
2001
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We have reported a systematic search method, GASCOS, for open chain compounds. An extension to cyclic structures was recently reported. In this paper, we propose a more complete range of tolerance for some of the bond angles of the cyclic molecules studied. Specifically, we will accept that three consecutive bond angles associated with the ring closure condition can vary their values between certain previously fixed limits. We also introduce the concept of "family" which permit the "agglutination" of neighborhood configurations when their number is too large. Two small systems, cyclopentane and cyclohexane, were chosen to illustrate the GASCOS partially relaxed ring closure method in optimizing cyclic structures.
Fil: Santagata, Luis Nicolás. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Departamento de Química; Argentina
Fil: Suvire, Fernando Daniel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Departamento de Química; Argentina
Fil: Enriz, Ricardo Daniel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Departamento de Química; Argentina. 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
ANALYTICAL RING CLOSURE CONDITIONS
CONFORMATIONAL SPACE SEARCH
CYCLIC COMPOUNDS
MINIMUM ENERGY CONFORMATIONAL
SYSTEMATIC CONFORMATIONAL 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:11336/136197
Acceder
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network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Partially relaxed ring closure conditions for geometrical algorithm to search the conformational space for minimum energy conformationsSantagata, Luis NicolásSuvire, Fernando DanielEnriz, Ricardo DanielANALYTICAL RING CLOSURE CONDITIONSCONFORMATIONAL SPACE SEARCHCYCLIC COMPOUNDSMINIMUM ENERGY CONFORMATIONALSYSTEMATIC CONFORMATIONAL SEARCHhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We have reported a systematic search method, GASCOS, for open chain compounds. An extension to cyclic structures was recently reported. In this paper, we propose a more complete range of tolerance for some of the bond angles of the cyclic molecules studied. Specifically, we will accept that three consecutive bond angles associated with the ring closure condition can vary their values between certain previously fixed limits. We also introduce the concept of "family" which permit the "agglutination" of neighborhood configurations when their number is too large. Two small systems, cyclopentane and cyclohexane, were chosen to illustrate the GASCOS partially relaxed ring closure method in optimizing cyclic structures.Fil: Santagata, Luis Nicolás. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Departamento de Química; ArgentinaFil: Suvire, Fernando Daniel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Departamento de Química; ArgentinaFil: Enriz, Ricardo Daniel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Departamento de Química; Argentina. 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 Science2001-02-28info: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/11336/136197Santagata, Luis Nicolás; Suvire, Fernando Daniel; Enriz, Ricardo Daniel; Partially relaxed ring closure conditions for geometrical algorithm to search the conformational space for minimum energy conformations; Elsevier Science; Journal of Molecular Structure Theochem; 536; 2-3; 28-2-2001; 173-1880166-1280CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0166128000006308info:eu-repo/semantics/altIdentifier/doi/10.1016/S0166-1280(00)00630-8info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T12:09:35Zoai:ri.conicet.gov.ar:11336/136197instacron: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 12:09:36.012CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Partially relaxed ring closure conditions for geometrical algorithm to search the conformational space for minimum energy conformations
title Partially relaxed ring closure conditions for geometrical algorithm to search the conformational space for minimum energy conformations
spellingShingle Partially relaxed ring closure conditions for geometrical algorithm to search the conformational space for minimum energy conformations
Santagata, Luis Nicolás
ANALYTICAL RING CLOSURE CONDITIONS
CONFORMATIONAL SPACE SEARCH
CYCLIC COMPOUNDS
MINIMUM ENERGY CONFORMATIONAL
SYSTEMATIC CONFORMATIONAL SEARCH
title_short Partially relaxed ring closure conditions for geometrical algorithm to search the conformational space for minimum energy conformations
title_full Partially relaxed ring closure conditions for geometrical algorithm to search the conformational space for minimum energy conformations
title_fullStr Partially relaxed ring closure conditions for geometrical algorithm to search the conformational space for minimum energy conformations
title_full_unstemmed Partially relaxed ring closure conditions for geometrical algorithm to search the conformational space for minimum energy conformations
title_sort Partially relaxed ring closure conditions for geometrical algorithm to search the conformational space for minimum energy conformations
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 ANALYTICAL RING CLOSURE CONDITIONS
CONFORMATIONAL SPACE SEARCH
CYCLIC COMPOUNDS
MINIMUM ENERGY CONFORMATIONAL
SYSTEMATIC CONFORMATIONAL SEARCH
topic ANALYTICAL RING CLOSURE CONDITIONS
CONFORMATIONAL SPACE SEARCH
CYCLIC COMPOUNDS
MINIMUM ENERGY CONFORMATIONAL
SYSTEMATIC CONFORMATIONAL 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 We have reported a systematic search method, GASCOS, for open chain compounds. An extension to cyclic structures was recently reported. In this paper, we propose a more complete range of tolerance for some of the bond angles of the cyclic molecules studied. Specifically, we will accept that three consecutive bond angles associated with the ring closure condition can vary their values between certain previously fixed limits. We also introduce the concept of "family" which permit the "agglutination" of neighborhood configurations when their number is too large. Two small systems, cyclopentane and cyclohexane, were chosen to illustrate the GASCOS partially relaxed ring closure method in optimizing cyclic structures.
Fil: Santagata, Luis Nicolás. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Departamento de Química; Argentina
Fil: Suvire, Fernando Daniel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Departamento de Química; Argentina
Fil: Enriz, Ricardo Daniel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Departamento de Química; Argentina. 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 We have reported a systematic search method, GASCOS, for open chain compounds. An extension to cyclic structures was recently reported. In this paper, we propose a more complete range of tolerance for some of the bond angles of the cyclic molecules studied. Specifically, we will accept that three consecutive bond angles associated with the ring closure condition can vary their values between certain previously fixed limits. We also introduce the concept of "family" which permit the "agglutination" of neighborhood configurations when their number is too large. Two small systems, cyclopentane and cyclohexane, were chosen to illustrate the GASCOS partially relaxed ring closure method in optimizing cyclic structures.
publishDate 2001
dc.date.none.fl_str_mv 2001-02-28
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/11336/136197
Santagata, Luis Nicolás; Suvire, Fernando Daniel; Enriz, Ricardo Daniel; Partially relaxed ring closure conditions for geometrical algorithm to search the conformational space for minimum energy conformations; Elsevier Science; Journal of Molecular Structure Theochem; 536; 2-3; 28-2-2001; 173-188
0166-1280
CONICET Digital
CONICET
url http://hdl.handle.net/11336/136197
identifier_str_mv Santagata, Luis Nicolás; Suvire, Fernando Daniel; Enriz, Ricardo Daniel; Partially relaxed ring closure conditions for geometrical algorithm to search the conformational space for minimum energy conformations; Elsevier Science; Journal of Molecular Structure Theochem; 536; 2-3; 28-2-2001; 173-188
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/S0166128000006308
info:eu-repo/semantics/altIdentifier/doi/10.1016/S0166-1280(00)00630-8
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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