Consistent Acetonitrile Molecular Models for both Standard and Computationally Efficient Molecular Dynamics Studies
- Autores
- Álvarez, Hugo Ariel; Llerena Suster, Carlos Rafael; McCarthy, Andrés Norman
- Año de publicación
- 2014
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- Acetonitrile is widely utilized in scientific research, presenting an ideal solvent media for a large number of organic reactions. Its use at the industrial scale ranges from the production of molecules of pharmaceutical interest to photographic films. Additionally, certain enzyme based catalytic processes show great functionality in Acetonitrile media. Furthermore, numerous enzymes continue to act as efficient biocatalyzers in acetonitrile solution, showing in some cases significant changes in their original specificity and selectivity. Consequently, the study of the behavior of such proteins in this solvent by means of potent computational methods such as Molecular Dynamics results of great interest. Many molecular models for Acetonitrile have been developed for use in Molecular Dynamic studies. Nevertheless, all acetonitrile models developed up to date are only capable of performing reasonably when used with integration time-steps no greater than 2 femtoseconds (fs). We present two molecular models for acetonitrile which perform both efficiently and reliably with integration time steps of up to 4 fs. Furthermore, the optimization procedure used has enabled to achieve this performance improvement at no cost as regards the agreement between the experimental macroscopic data for Acetonitrile and the corresponding properties evaluated for the models here presented.
Facultad de Ciencias Exactas - Materia
-
Ciencias Exactas
Acetonitrilos
Simulación de Dinámica Molecular
Acetonitrile; Three-site Models; Molecular Dynamics; Integration Time-step Scalability - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-nd/4.0/
- Repositorio
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/72322
Ver los metadatos del registro completo
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Consistent Acetonitrile Molecular Models for both Standard and Computationally Efficient Molecular Dynamics StudiesÁlvarez, Hugo ArielLlerena Suster, Carlos RafaelMcCarthy, Andrés NormanCiencias ExactasAcetonitrilosSimulación de Dinámica MolecularAcetonitrile; Three-site Models; Molecular Dynamics; Integration Time-step ScalabilityAcetonitrile is widely utilized in scientific research, presenting an ideal solvent media for a large number of organic reactions. Its use at the industrial scale ranges from the production of molecules of pharmaceutical interest to photographic films. Additionally, certain enzyme based catalytic processes show great functionality in Acetonitrile media. Furthermore, numerous enzymes continue to act as efficient biocatalyzers in acetonitrile solution, showing in some cases significant changes in their original specificity and selectivity. Consequently, the study of the behavior of such proteins in this solvent by means of potent computational methods such as Molecular Dynamics results of great interest. Many molecular models for Acetonitrile have been developed for use in Molecular Dynamic studies. Nevertheless, all acetonitrile models developed up to date are only capable of performing reasonably when used with integration time-steps no greater than 2 femtoseconds (fs). We present two molecular models for acetonitrile which perform both efficiently and reliably with integration time steps of up to 4 fs. Furthermore, the optimization procedure used has enabled to achieve this performance improvement at no cost as regards the agreement between the experimental macroscopic data for Acetonitrile and the corresponding properties evaluated for the models here presented.Facultad de Ciencias Exactas2014-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf49-62http://sedici.unlp.edu.ar/handle/10915/72322enginfo:eu-repo/semantics/altIdentifier/url/https://www.ajouronline.com/index.php/AJCIS/article/view/637info:eu-repo/semantics/altIdentifier/issn/2321-5658info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/4.0/Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:11:53Zoai:sedici.unlp.edu.ar:10915/72322Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:11:53.946SEDICI (UNLP) - Universidad Nacional de La Platafalse |
dc.title.none.fl_str_mv |
Consistent Acetonitrile Molecular Models for both Standard and Computationally Efficient Molecular Dynamics Studies |
title |
Consistent Acetonitrile Molecular Models for both Standard and Computationally Efficient Molecular Dynamics Studies |
spellingShingle |
Consistent Acetonitrile Molecular Models for both Standard and Computationally Efficient Molecular Dynamics Studies Álvarez, Hugo Ariel Ciencias Exactas Acetonitrilos Simulación de Dinámica Molecular Acetonitrile; Three-site Models; Molecular Dynamics; Integration Time-step Scalability |
title_short |
Consistent Acetonitrile Molecular Models for both Standard and Computationally Efficient Molecular Dynamics Studies |
title_full |
Consistent Acetonitrile Molecular Models for both Standard and Computationally Efficient Molecular Dynamics Studies |
title_fullStr |
Consistent Acetonitrile Molecular Models for both Standard and Computationally Efficient Molecular Dynamics Studies |
title_full_unstemmed |
Consistent Acetonitrile Molecular Models for both Standard and Computationally Efficient Molecular Dynamics Studies |
title_sort |
Consistent Acetonitrile Molecular Models for both Standard and Computationally Efficient Molecular Dynamics Studies |
dc.creator.none.fl_str_mv |
Álvarez, Hugo Ariel Llerena Suster, Carlos Rafael McCarthy, Andrés Norman |
author |
Álvarez, Hugo Ariel |
author_facet |
Álvarez, Hugo Ariel Llerena Suster, Carlos Rafael McCarthy, Andrés Norman |
author_role |
author |
author2 |
Llerena Suster, Carlos Rafael McCarthy, Andrés Norman |
author2_role |
author author |
dc.subject.none.fl_str_mv |
Ciencias Exactas Acetonitrilos Simulación de Dinámica Molecular Acetonitrile; Three-site Models; Molecular Dynamics; Integration Time-step Scalability |
topic |
Ciencias Exactas Acetonitrilos Simulación de Dinámica Molecular Acetonitrile; Three-site Models; Molecular Dynamics; Integration Time-step Scalability |
dc.description.none.fl_txt_mv |
Acetonitrile is widely utilized in scientific research, presenting an ideal solvent media for a large number of organic reactions. Its use at the industrial scale ranges from the production of molecules of pharmaceutical interest to photographic films. Additionally, certain enzyme based catalytic processes show great functionality in Acetonitrile media. Furthermore, numerous enzymes continue to act as efficient biocatalyzers in acetonitrile solution, showing in some cases significant changes in their original specificity and selectivity. Consequently, the study of the behavior of such proteins in this solvent by means of potent computational methods such as Molecular Dynamics results of great interest. Many molecular models for Acetonitrile have been developed for use in Molecular Dynamic studies. Nevertheless, all acetonitrile models developed up to date are only capable of performing reasonably when used with integration time-steps no greater than 2 femtoseconds (fs). We present two molecular models for acetonitrile which perform both efficiently and reliably with integration time steps of up to 4 fs. Furthermore, the optimization procedure used has enabled to achieve this performance improvement at no cost as regards the agreement between the experimental macroscopic data for Acetonitrile and the corresponding properties evaluated for the models here presented. Facultad de Ciencias Exactas |
description |
Acetonitrile is widely utilized in scientific research, presenting an ideal solvent media for a large number of organic reactions. Its use at the industrial scale ranges from the production of molecules of pharmaceutical interest to photographic films. Additionally, certain enzyme based catalytic processes show great functionality in Acetonitrile media. Furthermore, numerous enzymes continue to act as efficient biocatalyzers in acetonitrile solution, showing in some cases significant changes in their original specificity and selectivity. Consequently, the study of the behavior of such proteins in this solvent by means of potent computational methods such as Molecular Dynamics results of great interest. Many molecular models for Acetonitrile have been developed for use in Molecular Dynamic studies. Nevertheless, all acetonitrile models developed up to date are only capable of performing reasonably when used with integration time-steps no greater than 2 femtoseconds (fs). We present two molecular models for acetonitrile which perform both efficiently and reliably with integration time steps of up to 4 fs. Furthermore, the optimization procedure used has enabled to achieve this performance improvement at no cost as regards the agreement between the experimental macroscopic data for Acetonitrile and the corresponding properties evaluated for the models here presented. |
publishDate |
2014 |
dc.date.none.fl_str_mv |
2014-06 |
dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Articulo http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
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article |
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dc.identifier.none.fl_str_mv |
http://sedici.unlp.edu.ar/handle/10915/72322 |
url |
http://sedici.unlp.edu.ar/handle/10915/72322 |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
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openAccess |
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http://creativecommons.org/licenses/by-nc-nd/4.0/ Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) |
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