| 초록 |
Synthetic materials capable of selectively recognizing proteins are important in separations, biosensors, and the development of biomedical materials. Recently it has been shown that the molecular imprinting technique can be used to create a specific binding cavity which recognizes its own template protein. Protein recognition is attributed to binding sites that complement molecules in size, shape, and chemical functionality. In the present work, the selective adsorption of model proteins onto imprinted surface is simulated by using a Monte Carlo method and its thermodynamics is discussed. From the free energy calculation obtained by a histogram method, it is observed that the selective adsorption onto protein imprint is significantly affected by the number density of cavity(ρ) and the interaction (ε') between proteins and the surface. Furthermore, an analysis from the adsorption diagram in the ρ-ε' plane suggests that a regime of maximal selectivity exists at moderate strength of interaction ε'. It is also found that the system of two competing proteins with more different structures shows the enlarged regime of maximal selectivity.
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