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Reference type: Journal
Authors: Jalink T, Farrand T, Herdes C
Article Title: Towards EMIC rational design: setting the molecular simulation toolbox for enantiopure molecularly imprinted catalysts.
Publication date: 2016
Journal: Chemistry Central Journal
Volume: 10
Issue: (1)
Page numbers: ArticleNo66.
DOI: 10.1186/s13065-016-0215-7

Abstract: A critical appraisal of the current strategies for the synthesis of enantiopure drugs is presented, along with a systematic background for the computational design of stereoselective porous polymers. These materials aim to achieve the enantiomeric excess of any chiral drug, avoiding the racemic separation. Particular emphasis is given to link statistical mechanics methods to the description of each one of the experimental stages within the catalyst's synthesis, setting a framework for the fundamental study of the emerging field of molecularly imprinted catalysts
Template and target information: Review - MIPs by rational design
Author keywords: Racemic mixtures, stereochemistry, Prochiral substrates, transition states, Ab-initio simulations, Molecular dynamics, Monte Carlo


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