Towards EMIC rational design: setting the molecular simulation toolbox for enantiopure molecularly imprinted catalysts

Tessa Jalink, Tom Farrand, Carmelo Herdes

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3 Citations (Scopus)

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.
Original languageEnglish
Article number66
JournalChemistry Central Journal
Volume10
Issue number1
DOIs
Publication statusPublished - 25 Oct 2016

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Keywords

  • racemic mixtures
  • stereochemistry
  • prochiral substrates
  • transition states
  • ab-initio simulations
  • molecular dynamics
  • Monte Carlo

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