Molecular modeling of oligopeptide adsorption onto functionalized quartz surfaces.
J Phys Chem B
; 111(38): 11237-43, 2007 Sep 27.
Article
en En
| MEDLINE
| ID: mdl-17803297
ABSTRACT
The adsorption of an EAK 16-II oligopeptide sequence in aqueous medium onto functionalized quartz surfaces has been studied by using force field calculations and molecular dynamics methods. Two different surfaces have been simulated respectively involving fully methylated and fully silanolic quartz surfaces. Geometry optimization and molecular dynamics simulations showed that the adsorption process is mainly governed by the electrostatic interactions between SiO- surface groups and the charged residues of the oligopeptide sequence. In particular, it was found that strong electrostatic interactions (a) prompt the parallel orientation of the oligopeptide with respect to the hydrophilic charged surface, resulting in an effective physisorption process and (b) stabilize the beta-sheet configuration of the physisorbed molecules. In particular, the end-on oligopeptide orientations are demonstrated to progressively lie back onto the hydrophilic surface, but this does not happen onto the hydrophobic surface. In any case, no physisorption process was observed for the fully methylated surface, where the molecule is seen to move away from the surface during the simulation time.
Buscar en Google
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Oligopéptidos
/
Cuarzo
/
Modelos Moleculares
Idioma:
En
Revista:
J Phys Chem B
Asunto de la revista:
QUIMICA
Año:
2007
Tipo del documento:
Article
País de afiliación:
Italia