Department of Chemical Engineering, Technion-Israel Institute of Technology, Haifa, 32000 Israel.
J Phys Chem B. 2010 Dec 23;114(50):16744-51. doi: 10.1021/jp108762t. Epub 2010 Nov 30.
Molecular imprinting allows the creation of artificial recognition sites in synthetic materials through polymerization and cross-linking in the presence of template molecules. Removal of the templates leaves cavities that are complementary to the template molecules in size, shape, and functionality. Although this technique is effective when targeting small molecules, attempts to extend it to larger templates, such as proteins, have failed to show similar success. Here we present the second report on our model simulation study of protein imprinting, in which we apply on-lattice Monte Carlo simulations for an imprinting process using radical polymerization of hydrogels as a simple model for protein-imprinted polymers (PIPs). In this part we focus on two gel types: PIPs and templated polymers (TPs), which are polymerized in the presence of charged and neutral proteins, respectively. We calculate the imprinting factor (IF) for gels formed at various conditions and compare it for both gel types. Our results show a significantly higher IF for PIPs, and though the strongest influence on IF is found to be the monomer concentration (Φ), charge concentrations on the protein and in solution also affect IF. The percolation limit of protein-sized pores is found to be a significant turning point for the effect of concentration of functional sites within the gels on IF.
分子印迹允许通过在模板分子存在下聚合和交联在合成材料中创建人工识别位点。模板的去除留下了与模板分子在大小、形状和功能上互补的空腔。尽管该技术在靶向小分子时非常有效，但尝试将其扩展到更大的模板（如蛋白质）时，并没有取得类似的成功。在这里，我们报告了我们对蛋白质印迹模型模拟研究的第二份报告，其中我们应用了基于晶格的蒙特卡罗模拟，用于使用水凝胶的自由基聚合作为蛋白质印迹聚合物 (PIP) 的简单模型的印迹过程。在这一部分，我们专注于两种凝胶类型：分别在带电荷和中性蛋白质存在下聚合的 PIP 和模板聚合物 (TP)。我们计算了在各种条件下形成的凝胶的印迹因子 (IF)，并比较了两种凝胶类型的 IF。我们的结果表明 PIP 的 IF 明显更高，尽管对 IF 影响最大的是单体浓度 (Φ)，但蛋白质和溶液中的电荷浓度也会影响 IF。发现蛋白质大小孔的渗流极限是凝胶中功能位点浓度对 IF 影响的一个重要转折点。
