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A multiscale treatment of Angeli's salt decomposition

Autor
Torras, J.; Seabra, G.M.; Roitberg, A.E.
Tipus d'activitat
Article en revista
Revista
Journal of chemical theory and computation
Data de publicació
2009
Volum
5
Número
1
Pàgina inicial
37
Pàgina final
46
DOI
https://doi.org/10.1021/ct800236d Obrir en finestra nova
URL
http://pubs.acs.org/doi/abs/10.1021/ct800236d Obrir en finestra nova
Resum
Sodium trioxodinitrate's (Na2N2O3, Angeli's salt) unique cardiovascular effects have been associated with its ability to yield HNO upon dissociation under physiological conditions. Due to its potential applications in new therapies for heart failure, the dissociation of Angeli's salt has recently received increased attention. The decomposition mechanism has been previously studied by quantum mechanical methods using a continuum approximation (PCM) for the solvent effects. In this work we use our...
Grup de recerca
CRnE - Centre de Recerca en Ciència i Enginyeria Multiescala de Barcelona
IMEM-BRT- Innovation in Materials and Molecular Engineering - Biomaterials for Regenerative Therapies

Participants