Towards EMIC rational design

setting the molecular simulation toolbox for enantiopure molecularly imprinted catalysts

Tessa Jalink, Tom Farrand, Carmelo Herdes

Research output: Contribution to journalArticle

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

Fingerprint

Catalysts
Statistical mechanics
Pharmaceutical Preparations
Polymers

Keywords

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

Cite this

Towards EMIC rational design : setting the molecular simulation toolbox for enantiopure molecularly imprinted catalysts. / Jalink, Tessa; Farrand, Tom; Herdes, Carmelo.

In: Chemistry Central Journal, Vol. 10, No. 1, 66, 25.10.2016.

Research output: Contribution to journalArticle

@article{ee1ddefe46c94c05906fea6da6be8a8f,
title = "Towards EMIC rational design: setting the molecular simulation toolbox for enantiopure molecularly imprinted catalysts",
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.",
keywords = "racemic mixtures, stereochemistry, prochiral substrates, transition states, ab-initio simulations, molecular dynamics, Monte Carlo",
author = "Tessa Jalink and Tom Farrand and Carmelo Herdes",
year = "2016",
month = "10",
day = "25",
doi = "10.1186/s13065-016-0215-7",
language = "English",
volume = "10",
journal = "Chemistry Central Journal",
issn = "1752-153X",
publisher = "Chemistry Central",
number = "1",

}

TY - JOUR

T1 - Towards EMIC rational design

T2 - setting the molecular simulation toolbox for enantiopure molecularly imprinted catalysts

AU - Jalink, Tessa

AU - Farrand, Tom

AU - Herdes, Carmelo

PY - 2016/10/25

Y1 - 2016/10/25

N2 - 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.

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

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

U2 - 10.1186/s13065-016-0215-7

DO - 10.1186/s13065-016-0215-7

M3 - Article

VL - 10

JO - Chemistry Central Journal

JF - Chemistry Central Journal

SN - 1752-153X

IS - 1

M1 - 66

ER -