Consistent Acetonitrile Molecular Models for both Standard and Computationally Efficient Molecular Dynamics Studies

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 pr...

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Autores principales: Álvarez, Hugo Ariel, Llerena Suster, Carlos Rafael, McCarthy, Andrés Norman
Formato: Articulo
Lenguaje:Inglés
Publicado: 2014
Materias:
Ciencias Exactas
Acetonitrilos
Simulación de Dinámica Molecular
Acetonitrile; Three-site Models; Molecular Dynamics; Integration Time-step Scalability
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/72322
https://www.ajouronline.com/index.php/AJCIS/article/view/637
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-72322
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Acetonitrilos
Simulación de Dinámica Molecular
Acetonitrile; Three-site Models; Molecular Dynamics; Integration Time-step Scalability
spellingShingle Ciencias Exactas
Acetonitrilos
Simulación de Dinámica Molecular
Acetonitrile; Three-site Models; Molecular Dynamics; Integration Time-step Scalability
Álvarez, Hugo Ariel
Llerena Suster, Carlos Rafael
McCarthy, Andrés Norman
Consistent Acetonitrile Molecular Models for both Standard and Computationally Efficient Molecular Dynamics Studies
topic_facet Ciencias Exactas
Acetonitrilos
Simulación de Dinámica Molecular
Acetonitrile; Three-site Models; Molecular Dynamics; Integration Time-step Scalability
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.
format Articulo
Articulo
author Álvarez, Hugo Ariel
Llerena Suster, Carlos Rafael
McCarthy, Andrés Norman
author_facet Álvarez, Hugo Ariel
Llerena Suster, Carlos Rafael
McCarthy, Andrés Norman
author_sort Álvarez, Hugo Ariel
title Consistent Acetonitrile Molecular Models for both Standard and Computationally Efficient Molecular Dynamics Studies
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
publishDate 2014
url http://sedici.unlp.edu.ar/handle/10915/72322
https://www.ajouronline.com/index.php/AJCIS/article/view/637
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AT llerenasustercarlosrafael consistentacetonitrilemolecularmodelsforbothstandardandcomputationallyefficientmoleculardynamicsstudies
AT mccarthyandresnorman consistentacetonitrilemolecularmodelsforbothstandardandcomputationallyefficientmoleculardynamicsstudies
bdutipo_str Repositorios
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