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Reference type: Journal
Authors: Wu LQ, Wang J
Article Title: Computer simulation on thermodynamic equilibriums of Leu-Phe molecular imprinted polymer's pre-organization system.
Publication date: 2008
Journal: Computers and Applied Chemistry
Volume: 25
Issue: (6)
Page numbers: 701-706.
Alternative URL: http://en.cnki.com.cn/Article_en/CJFDTOTAL-JSYH200806017.htm

Abstract: The pre-organization system with Leu-Phe as template,methacrylic acid as functional monomer,ethylene glycol dimethacrylate as cross linking agent and triflouroacetic acid as auxiliary solvent was studied by Gaussian 03 software.The influence of amount of monomer,auxiliary solvent and crossl inking agent on the concentration of template complexes was investigated by computer simulation. The optimized synthesis condition was determined based on the simulation.The related molecular imprinted polymer was synthesized according to the simulation results and then molecular recognition capability was studied experimentally.Some experiment phenomena were explained base on the simulation and experimental results.It is helpful to synthesize molecular imprinted polymer with high affini- ty and selectivity,and to investigate the molecular recognition mechanism by computer simulation.
Template and target information: peptide, Leu-Phe
Author keywords: Leu-Phe, molecular imprinted polymer, Pre-organization, thermodynamic equilibriums, computer simulation

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