期刊
BIOSENSORS & BIOELECTRONICS
卷 22, 期 1, 页码 153-163出版社
ELSEVIER ADVANCED TECHNOLOGY
DOI: 10.1016/j.bios.2006.05.017
关键词
molecular imprinting; molecular dynamics; molecular mechanics
A computational approach to simulate the formation of possible imprinted polymers in acetonitrile solution for theophylline (THO) is proposed, using combined molecular dynamics (MD), molecular mechanics (MM), docking and site mapping computational techniques. Methacrylic acid (MAA) and methylmethacrylate (MMA) monomers are used to simulate possible homo and copolymer structures. The model is able predict binding affinity and selectivity when considering THO analogues, such as caffeine, theobromine, xanthine and 3-methylxanthine. Comparison with available experimental data is proposed. (c) 2006 Elsevier B.V All rights reserved.
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