期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 20, 期 19, 页码 13153-13158出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cp08283e
关键词
-
资金
- Federal Ministry of Education and Research (BMBF)
- Center for Computational Engineering and Sciences at the University of Campinas via FAPESP/CEPID [2013/08293-7]
- German Academic Exchange Service (DAAD)
Synthetic molecular recognition materials, such as molecularly imprinted polymers (MIPs), are of increasing importance in biotechnology and analytical chemistry, as they are able to selectively bind their respective template. However, due to their specificity, each MIP has to be individually designed for the desired target leading to a molecularly tailored synthesis strategy. While trial-and-error remains the common approach for selecting suitable functional monomers (FMs), the study herein introduces a radically new approach towards rationally designing MIPs by rapidly screening suitable functional monomers based on local density of states (LDOS) calculations in a technique known as Electronic Indices Methodology (EIM). An EIM-based method of classification of FMs according to their suitability for imprinting was developed. Starting from a training set of nine different functional monomers, the prediction of suitability of four functional monomers was possible. These predictions were subsequently experimentally confirmed.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据