Journal
BIOSENSORS & BIOELECTRONICS
Volume 22, Issue 1, Pages 153-163Publisher
ELSEVIER ADVANCED TECHNOLOGY
DOI: 10.1016/j.bios.2006.05.017
Keywords
molecular imprinting; molecular dynamics; molecular mechanics
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available