单体模板复合的结构和动态:对分子印记聚合物识别点异质性的解释
Björn C G Karlsson1, John O'Mahony, Jesper G Karlsson
1Bioorganic and Biophysical Chemistry Laboratory, School of Pure and Applied Natural Sciences, University of Kalmar, SE-391 82 Kalmar, Sweden.
Journal of the American Chemical Society
|August 28, 2009
概括
这项研究模拟了分子印记聚合物 (MIP) 系统,揭示了复杂的预聚合结构. 这些多样化的结构解释了在非性制备的MIP中发现的多样化的结合点.
科学领域:
- 聚合物化学 聚合物化学
- 计算化学计算化学
- 材料科学 材料科学 材料科学
背景情况:
- 分子印记聚合物 (MIP) 是具有量身定制的结合性质的合成受体.
- 了解聚合前阶段对于控制MIP特征至关重要.
- 非共价MIP提供优势,但其复杂的形成动态尚未完全理解.
研究的目的:
- 使用分子动力学模拟一个完整的分子印记聚合物预聚合系统.
- 调查各种组件和相互作用对现场形成的影响.
- 为了将模拟结果与实验光谱和约束数据相关联.
主要方法:
- 一个1199个分子系统的分子动力学 (MD) 模拟,复制合成条件.
- (1)H NMR光谱法用于验证模拟的分子相互作用.
- 打印和参考聚合物的合成和放射性联体结合分析.
主要成果:
- 在MD模拟中,预聚合混合物中发现了复杂的结构组合.
- 交叉链接剂 (乙烯二甲酸盐) 对连接体识别位形成具有重要意义.
- 单体-单体,模板-模板和原-模板相互作用影响了位点异质性.
- 还观察到模板的形状变化.
结论:
- 预聚合混合物中的结构多样性是MIP中结合点异质性的基础.
- 模拟为MIP形成机制提供了有价值的见解.
- 这项工作验证了MD模拟用于研究复杂的MIP系统的使用.
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