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Exploring the picosecond time domain of the solvation dynamics of coumarin 153 within beta-cyclodextrins

Autor
RODRIGUEZ, J.; Marti, J.; Guardia, E.; Laria, D.
Tipus d'activitat
Article en revista
Revista
Journal of physical chemistry B
Data de publicació
2008-07
Volum
112
Número
30
Pàgina inicial
8990
Pàgina final
8998
DOI
https://doi.org/10.1021/jp8023765 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/25511 Obrir en finestra nova
URL
http://pubs.acs.org/cgi-bin/abstract.cgi/jpcbfk/2008/112/i30/abs/jp8023765.html Obrir en finestra nova
Resum
We report molecular dynamics simulation results of equilibrium and dynamical characteristics pertaining to the solvation of the dye coumarin 153 (C153) trapped within hydrophobic cavities of di- and trimethylated ß-cyclodextrins (CD) in aqueous solutions. We found that stable configurations of the encapsulated probe are characterized by a slanted docking, in which the plane of the C153 lies mostly parallel to one of the glucose units of the CD. “In and out” dynamical modes of the encapsulat...
Citació
RODRIGUEZ, J. [et al.]. Exploring the picosecond time domain of the solvation dynamics of coumarin 153 within beta-cyclodextrins. "Journal of physical chemistry B", Juliol 2008, vol. 112, núm. 30, p. 8990-8998.
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
SIMCON - Grup de Recerca de Simulació per Ordinador en Matèria Condensada

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