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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/136197
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T10:37:27Zoai: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:34982025-09-29 10:37:28.149CONICET 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 |
_version_ |
1844614394966704128 |
score |
13.070432 |