Artículo
Studies on electrostatic interactions within model nano-confined aqueous environments of different chemical nature
Montes de Oca, Joan Manuel
; Menéndez, Cintia Anabella
; Accordino, Sebastian Roberto
; Malaspina, David Cesar
; Appignanesi, Gustavo Adrian
Fecha de publicación:
09/2017
Editorial:
Springer
Revista:
The European Physical Journal E
ISSN:
1292-8941
e-ISSN:
1292-895X
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
We study the potential of mean force for pairs of parallel flat surfaces with attractive electrostatic interactions by employing model systems functionalized with different charged, hydrophobic and hydrophilic groups.We study the way in which the local environment (hydrophobic or hydrophilic moieties) modulates the interaction between the attractive charged groups on the plates by removing or attracting nearby water and thus screening or not the electrostatic interaction. To explicitly account for the role of the solvent and the local hydrophobicity, we also perform studies in vacuo. Additionally, the results are compared to that for non-charged plates in order to single out and rationalize the non-additivity of the different non-covalent interactions. Our simulations demonstrate that the presence of neighboring hydrophobic groups promote water removal in the vicinity of the charged groups, thus enhancing charge attraction upon self-assembly. This role of the local hydrophobicity modulating electrostatic interactions is consistent with recent qualitative descriptions in the protein binding context.
Palabras clave:
Pmf
,
Electrostatic Interaction
,
Molecular Dynamics
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(CCT - BAHIA BLANCA)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - BAHIA BLANCA
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - BAHIA BLANCA
Articulos(INQUISUR)
Articulos de INST.DE QUIMICA DEL SUR
Articulos de INST.DE QUIMICA DEL SUR
Citación
Montes de Oca, Joan Manuel; Menéndez, Cintia Anabella; Accordino, Sebastian Roberto; Malaspina, David Cesar; Appignanesi, Gustavo Adrian; Studies on electrostatic interactions within model nano-confined aqueous environments of different chemical nature
; Springer; The European Physical Journal E; 40; 9; 9-2017; 1-8
Compartir
Altmétricas