Inverted Hydration Layers on Bio-Magnesium Surfaces in the Initial Degradation Stage and their Influence on Adsorption of Amino Acid Analogues: The Metadynamics Simulations.
Langmuir
; 35(52): 17009-17015, 2019 12 31.
Article
en En
| MEDLINE
| ID: mdl-31804087
ABSTRACT
Deeply exploring the interaction of biomolecules with magnesium in solution is essential to understand the formation of complex bio-magnesium interfaces accompanied with corrosion products. Using the accelerated metadynamics simulations, we have investigated the interactions of amino acid analogues on clean and hydroxylated Mg(0001) surfaces by identifying their free energy barriers and adsorption sites. We find that there are two hydration layers stacked on the clean Mg(0001) surfaces and the hydroxylated Mg(0001) surfaces, which mainly determine the free energy barriers and adsorbed configurations. Further studies reveal that the water molecules in double hydration layers present two opposite orientations, depending on the charge distribution of the substrate. Specifically, oxygen atoms of water concentrate in the center of double hydration layers for a clean Mg surface but transfer to the outside surface once the Mg substrate is degraded. The reversed hydration layers greatly reduce the binding affinities of positively charged and electroneutral analogues. Overall, our simulation findings provide new insights into the interaction mechanism of biomolecules on a bio-magnesium device in the implantation initial stage, which is noteworthy for revealing the magnesium degradation mechanism in vivo.
Texto completo:
1
Bases de datos:
MEDLINE
Asunto principal:
Agua
/
Modelos Moleculares
/
Aminoácidos
/
Magnesio
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
Langmuir
Asunto de la revista:
QUIMICA
Año:
2019
Tipo del documento:
Article
País de afiliación:
China