Modelling approaches for chiral chromatography on polysaccharide-based and macrocyclic antibiotic chiral selectors: A review

Onderzoeksoutput: Articlepeer review

22 Citaten (Scopus)
72 Downloads (Pure)

Samenvatting

An overview of molecular modelling approaches, related to chiral separations on polysaccharide-based and macrocyclic antibiotic chiral selectors, is presented. Both atomistic calculations and empirical fitting procedures are discussed. Atomistic calculations, such as docking and molecular dynamics can be used to model the interactions between enantiomers and the chiral stationary phase. This may help obtaining information about the chiral recognition mechanism. Conversely, in empirical fitting procedures, mathematical models for relevant separation parameters are fitted to experimental observations. The latter use theoretical molecular descriptors, calculated from the molecular structure, which are combined into a model to predict a given response, for example, retention. Such relationships, when used in chiral separations, are often called quantitative structure enantioselective retention relationships (QSERR) and an increased interest in them can be observed in the literature. Different regression models are discussed, such as multiple linear regression and partial least squares.

Originele taal-2English
Artikelnummer338861
TijdschriftAnalytica Chimica Acta
Volume1198
Vroegere onlinedatumjul 2021
DOI's
StatusPublished - 15 mrt 2022

Vingerafdruk

Duik in de onderzoeksthema's van 'Modelling approaches for chiral chromatography on polysaccharide-based and macrocyclic antibiotic chiral selectors: A review'. Samen vormen ze een unieke vingerafdruk.

Citeer dit