|
Title:
|
Quantum-Chemieal Modeling of Cateeholamine Storage Including Continuum Solvent Effeets |
|
Author:
|
Gómez-Jeria, Juan Sebastián; Parra-Mouchet, J.; Morales-Lagos, D.
|
|
Abstract:
|
A model for catecholamine storage in vesicles is analyzed within the ,CRI CNDO/2 approach inc1uding
conlinuum solvenl crfcels. The model considers lhe approach of calionic norepinephrine
(NE) 10 a positively charged guanidinium moiely. lon-pair formalion is found for ¡he whole range
of dielectrie eonslanls. [ven though slablc slales of II-bonded parlnns are found for Jarge diclcctric
constants, this proecss is ruled out to occur bccause it involvcs 100 high cnergies. 11 appears
that the medium's polarily is determinant in lowering the energy barrier between the ion-pair
complex and the separatcd parlners. Thus, as the mediul11 dielectric constanl increases. ¡he equilibrium
between the two statcs is enhanced.
Introduction |
|
URI:
|
http://www.captura.uchile.cl/handle/2250/16537
|
|
Date:
|
1990-01-30 |
|
dc.identifier.citation:
|
INTERNATIONAL JOURNAL OF OUANTUM CHEMIST RY, VOL. XL, 299-304, 1991. |