Protein adsorption Brownian dynamics

Wijmans, C.M., Dickinson, E. (1999). Brownian dynamics simulation of the displacement of a protein monolayer by competitive adsorption. Langmuir, 15, 8344-8348. 

It should be mentioned that the above results are vahd if the hydrodynamic interactions do not affect particle transport through the adsorption layer of thickness 2a. This seems justified for smaller colloid particles and proteins. However, for micrometer-sized particles placed in shearing flows, the hydrodynamic forces play a significant role due to the coupling with the repulsive electrostatic interactions. This leads to enhanced blocking effects called hydrodynamic scattering effects and discussed extensively in recent review works [7,14]. These results have been interpreted theoretically in terms of the Brownian dynamics simulations [14], which are, however, considerably more time-consuming than the RSA simulations. 

Oberholzer and Lenhoff [32] proposed a method for calculating adsorption isotherms for small globular proteins in aqueous solution based on colloidal descriptions of protein-protein and protein-surface interaction energies. The influence of the structure of the adsorbed protein layer on the energetics was obtained through Brownian dynamics simulations. The qualitative influence of experimental variables such as solution pH, ionic strength, and protein size on the predicted adsorption of proteins was explored. 

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