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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Detalles Bibliográficos
Autores principales:	González Lebrero, M.C., Estrin, D.A.
Formato:	JOUR
Acceso en línea:	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

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