Molecular dynamics simulation studies of the transport and adsorption of a charged macromolecule onto a charged adsorbent solid surface immersed in an electrolytic solution

Journal of Colloid and Interface Science
X ZhangA I Liapis

Abstract

Molecular dynamics simulations were performed in order to study the transport and adsorption of a charged macromolecule (desmopressin) onto a charged solid surface in an electrolytic solution. The strong Coulombic interaction from the charged solid surface represents the major force for accelerating, orienting, entrapping in the electrical double layer, and adsorbing the macromolecule onto the charged solid surface. The macromolecule is flattened as it approaches the charged surface, giving rise to a stronger surface exclusion effect that shields surface sites. When adsorbed, the macromolecule is restrained by a surface interaction more than one hundred times stronger than the thermal energy, of which 99.8% results from the strong dominant Coulombic interaction, and trapped by a hydration layer adjacent to the surface. This leads to zero lateral displacement of the adsorbed macromolecule and indicates that surface diffusion is a physically implausible mechanism in similar systems. Explicit solvent is required for realistic representation of the macromolecular structure and the surface interaction energy. The adsorbed macromolecule also decreased the electrostatic potential gradient perpendicular to the charged solid surface and...Continue Reading

References

Aug 13, 1998·Journal of Chromatography. a·A Ljunglöf, J Thömmes
Aug 15, 2000·Journal of Chromatography. B, Biomedical Sciences and Applications·J C Bosma, J A Wesselingh
Jan 11, 2003·Proceedings of the National Academy of Sciences of the United States of America·S R DziennikA M Lenhoff

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Citations

Mar 9, 2005·Journal of Colloid and Interface Science·Minsub Han
Jan 21, 2015·Journal of Chromatography. a·Linling YuYan Sun
Mar 13, 2009·Journal of Hazardous Materials·Silvina PirilloElsa H Rueda
Aug 10, 2006·Biotechnology and Bioengineering·C HarinarayanR van Reis
Nov 11, 2006·Biotechnology and Bioengineering·Anders LjunglöfJames M Van Alstine
Jun 4, 2008·The Journal of Physical Chemistry. B·E RiccardiA I Liapis

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