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

Tessa Jalink; Tom Farrand; Carmelo Herdes

doi:10.1186/s13065-016-0215-7

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

Tessa Jalink, Tom Farrand, Carmelo Herdes

Department of Chemical Engineering

Research output: Contribution to journal › Article › peer-review

7 Citations (SciVal)

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 language	English
Article number	66
Journal	Chemistry Central Journal
Volume	10
Issue number	1
DOIs	https://doi.org/10.1186/s13065-016-0215-7
Publication status	Published - 25 Oct 2016

Keywords

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

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10.1186/s13065-016-0215-7Licence: CC BY

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AU - Herdes, Carmelo

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AB - 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.

KW - racemic mixtures

KW - stereochemistry

KW - prochiral substrates

KW - transition states

KW - ab-initio simulations

KW - molecular dynamics

KW - Monte Carlo

UR - http://dx.doi.org/10.1186/s13065-016-0215-7

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JO - Chemistry Central Journal

JF - Chemistry Central Journal

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ER -

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

Abstract

Keywords

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