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...

Descripción completa

Guardado en:

Detalles Bibliográficos
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
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

Ejemplares similares

QM-MM investigation of the reaction of peroxynitrite with carbon dioxide in water
por: González Lebrero, M.C., et al.

Solvent effects in the reaction of peroxynitrite and carbon dioxide
por: Gonzalez Lebrero, M.C., et al.

Solvent effects in the reaction of peroxynitrite and carbon dioxide
Publicado: (2004)

Solvent effects on peroxynitrite structure and properties from QM/MM simulations
por: Lebrero, M.C.G., et al.

QM-MM investigation of the reaction products between nitroxyl and O2 in aqueous solution
por: Guardia, Carlos Manuel Alberto, et al.
Publicado: (2008)

QM-MM investigation of the reaction products between nitroxyl and O2 in aqueous solution
por: Guardia, C.M.A., et al.

Solvent effects on peroxynitrite structure and properties from QM/MM simulations
Publicado: (2005)

Simulación computacional de propiedades químicas mediante técnicas QM-MM
por: González Lebrero, Mariano Camilo
Publicado: (2006)

Simulación computacional de propiedades químicas mediante técnicas QM-MM
por: González Lebrero, Mariano Camilo
Publicado: (2006)

Complete reaction mechanism of indoleamine 2,3-dioxygenase as revealed by QM/MM simulations
por: Capece, Luciana, et al.
Publicado: (2012)

Insights into the mechanism of the reaction between hydrogen sulfide and peroxynitrite
por: Morzan, Uriel Nicolas, et al.
Publicado: (2015)

Complete reaction mechanism of indoleamine 2,3-dioxygenase as revealed by QM/MM simulations
por: Capece, L., et al.

Spectroscopy in Complex Environments from QM-MM Simulations
por: Morzan, U.N., et al.

Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase
por: Crespo, Alejandro, et al.
Publicado: (2005)

Carbon dioxide /
por: Quinn, Elton L.
Publicado: (1936)

Insights into the mechanism of the reaction between hydrogen sulfide and peroxynitrite
por: Cuevasanta, E., et al.

Spectroscopy in Complex Environments from QM-MM Simulations
Publicado: (2018)

Proximal effects in the modulation of nitric oxide synthase reactivity: A QM-MM study
por: Fernández, María Laura, et al.
Publicado: (2005)

QM-MM Study of Nitrite Reduction by Nitrite Reductase of Pseudomonas aeruginosa
por: Martí, M.A., et al.

GPU accelerated implementation of density functional theory for hybrid QM/MM simulations
por: Nitsche, M.A., et al.

Elevated carbon dioxide impacts on soil and plant water relations /
por: Kirkham, M. B.
Publicado: (2011)

QM–MM Ehrenfest dynamics from first principles: photodissociation of diazirine in aqueous solution
por: Ramírez, F., et al.

Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase
por: Crespo, A., et al.

Proximal effects in the modulation of nitric oxide synthase reactivity: A QM-MM study
por: Fernández, M.L., et al.

Reduction of Mercury(II) by the carbon dioxide radical anion: a theoretical and experimental investigation
por: Berkovic, Andrea Mariela, et al.
Publicado: (2010)

QM/MM study of the C-C coupling reaction mechanism of CYP121, an essential Fytochrome p450 of Mycobacterium tuberculosis
por: Dumas, Victoria Gisel, et al.
Publicado: (2013)

QM/MM study of the C-C coupling reaction mechanism of CYP121, an essential Cytochrome p450 of Mycobacterium tuberculosis
por: Dumas, Victoria Gisel, et al.
Publicado: (2014)

QM-MM Study of Nitrite Reduction by Nitrite Reductase of Pseudomonas aeruginosa
Publicado: (2004)

Aspectos metodológicos en simulaciones QM-MM : alcances y limitaciones
por: Pedron, Federico Nicolás
Publicado: (2020)

Aspectos metodológicos en simulaciones QM-MM : alcances y limitaciones
por: Pedron, Federico Nicolás
Publicado: (2020)

Aspectos metodológicos en simulaciones QM-MM : alcances y limitaciones
por: Pedron, Federico Nicolás
Publicado: (2020)

Carbon dioxide and metabolic regulation.

Carbon dioxide fixation and photosynthesis
Publicado: (1951)

Carbon dioxide, the climate and man
por: Gribbin, John
Publicado: (1981)

Thermohydraulic investigation on the use of carbon dioxide as coolant for a solid breeding blanket for DEMO
por: Caspari, Felix
Publicado: (2018)

The extraordinary catalytic ability of peroxiredoxins: A combined experimental and QM/MM study on the fast thiol oxidation step
por: Zeida, A., et al.

QM/MM study of the C-C coupling reaction mechanism of CYP121, an essential Cytochrome p450 of Mycobacterium tuberculosis
por: Dumas, V.G., et al.

QM/MM study of the C-C coupling reaction mechanism of CYP121, an essential Fytochrome p450 of Mycobacterium tuberculosis
por: Dumas, V.G., et al.

Chemical reactivity and spectroscopy explored from QM/MM molecular dynamics simulations using the LIO code
por: Marcolongo, J.P., et al.

GPU accelerated implementation of density functional theory for hybrid QM/MM simulations
por: Mocskos, Esteban Eduardo
Publicado: (2014)