QM-MM investigation of the reaction of peroxynitrite with carbon dioxide in water

We have investigated the reaction of peroxynitrite with carbon dioxide in aqueous solution by means of combined quantum-classical (QM-MM) molecular dynamics simulations. In our QM-MM scheme, the reactant was modeled using density functional theory with a Gaussian basis set, and the solvent was descr...

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Autores principales: González Lebrero, Mariano Camilo, Estrin, Dario Ariel
Publicado: 2007
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v3_n4_p1405_GonzalezLebrero
http://hdl.handle.net/20.500.12110/paper_15499618_v3_n4_p1405_GonzalezLebrero
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_15499618_v3_n4_p1405_GonzalezLebrero
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spelling paper:paper_15499618_v3_n4_p1405_GonzalezLebrero2023-06-08T16:21:27Z QM-MM investigation of the reaction of peroxynitrite with carbon dioxide in water González Lebrero, Mariano Camilo Estrin, Dario Ariel We have investigated the reaction of peroxynitrite with carbon dioxide in aqueous solution by means of combined quantum-classical (QM-MM) molecular dynamics simulations. In our QM-MM scheme, the reactant was modeled using density functional theory with a Gaussian basis set, and the solvent was described using the mean-field TIP4P force field. The free energy profile of this reaction has been computed using umbrella sampling and multiple steering molecular dynamics (MSMD) schemes. Umbrella sampling methods turned out to be much more efficient than MSMD schemes, due to the possibility of employing a combination of classical and QM-MM thermalization schemes. We found the presence of a significant barrier in the free energy profile associated with the reaction in solution, which is not present in vacuum, that may be ascribed to the significant charge redistribution upon reaction and the concomitant solvation pattern changes. © 2007 American Chemical Society. Fil:González Lebrero, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Estrin, D.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2007 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v3_n4_p1405_GonzalezLebrero http://hdl.handle.net/20.500.12110/paper_15499618_v3_n4_p1405_GonzalezLebrero
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description We have investigated the reaction of peroxynitrite with carbon dioxide in aqueous solution by means of combined quantum-classical (QM-MM) molecular dynamics simulations. In our QM-MM scheme, the reactant was modeled using density functional theory with a Gaussian basis set, and the solvent was described using the mean-field TIP4P force field. The free energy profile of this reaction has been computed using umbrella sampling and multiple steering molecular dynamics (MSMD) schemes. Umbrella sampling methods turned out to be much more efficient than MSMD schemes, due to the possibility of employing a combination of classical and QM-MM thermalization schemes. We found the presence of a significant barrier in the free energy profile associated with the reaction in solution, which is not present in vacuum, that may be ascribed to the significant charge redistribution upon reaction and the concomitant solvation pattern changes. © 2007 American Chemical Society.
author González Lebrero, Mariano Camilo
Estrin, Dario Ariel
spellingShingle González Lebrero, Mariano Camilo
Estrin, Dario Ariel
QM-MM investigation of the reaction of peroxynitrite with carbon dioxide in water
author_facet González Lebrero, Mariano Camilo
Estrin, Dario Ariel
author_sort González Lebrero, Mariano Camilo
title QM-MM investigation of the reaction of peroxynitrite with carbon dioxide in water
title_short QM-MM investigation of the reaction of peroxynitrite with carbon dioxide in water
title_full QM-MM investigation of the reaction of peroxynitrite with carbon dioxide in water
title_fullStr QM-MM investigation of the reaction of peroxynitrite with carbon dioxide in water
title_full_unstemmed QM-MM investigation of the reaction of peroxynitrite with carbon dioxide in water
title_sort qm-mm investigation of the reaction of peroxynitrite with carbon dioxide in water
publishDate 2007
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v3_n4_p1405_GonzalezLebrero
http://hdl.handle.net/20.500.12110/paper_15499618_v3_n4_p1405_GonzalezLebrero
work_keys_str_mv AT gonzalezlebreromarianocamilo qmmminvestigationofthereactionofperoxynitritewithcarbondioxideinwater
AT estrindarioariel qmmminvestigationofthereactionofperoxynitritewithcarbondioxideinwater
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