Theoretical and computational strategies for rational molecularly imprinted polymer design

被引:145
作者
Nicholls, Ian A. [1 ]
Andersson, Hakan S. [1 ]
Charlton, Christy [1 ]
Henschel, Henning [1 ]
Karlsson, Bjorn C. G. [1 ]
Karlsson, Jesper G. [1 ]
O'Mahony, John [1 ]
Rosengren, Annika M. [1 ]
Rosengren, K. Johan [1 ]
Wikman, Susanne [1 ]
机构
[1] Univ Kalmar, Sch Pure & Appl Nat Sci, Bioorgan & Biophys Chem Lab, SE-39182 Kalmar, Sweden
基金
瑞典研究理事会;
关键词
Ab initio; Chemometrics; Molecularly imprinted polymer; Molecular imprinting; Molecular dynamics; Semi-empirical; Thermodynamics; SOLID-PHASE EXTRACTION; MULTIVARIATE-ANALYSIS; RECOGNITION; DYNAMICS; MONOMERS; SELECTIVITY; THEOPHYLLINE; ASSOCIATION; SIMULATIONS; MECHANISMS;
D O I
10.1016/j.bios.2009.03.038
中图分类号
Q6 [生物物理学];
学科分类号
071011 ;
摘要
The further evolution of molecularly imprinted polymer science and technology necessitates the development of robust predictive tools capable of handling the complexity of molecular imprinting systems. A combination of the rapid growth in computer power over the past decade and significant software developments have opened new possibilities for simulating aspects of the complex molecular imprinting process. We present here a survey of the current status of the use of in silico-based approaches to aspects of molecular imprinting. Finally, we highlight areas where ongoing and future efforts should yield information critical to our understanding of the underlying mechanisms sufficient to permit the rational design of molecularly imprinted polymers. (C) 2009 Elsevier B.V. All rights reserved.
引用
收藏
页码:543 / 552
页数:10
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