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Published on: May 16, 2014
Atomistic modeling of enantioselection in chromatography
1Department of Chemistry, Indiana University-Purdue University at Indianapolis, 46202, USA. lipkowitz@chem.iupui.edu
Journal of Chromatography. A
|February 24, 2001
Summary
This review covers atomistic molecular modeling for chiral separations, focusing on direct interactions between selectors and selectands. It compares various computational methods for simulating enantiomer separation processes.
Area of Science:
- Analytical Chemistry
- Computational Chemistry
Background:
- Chiral separations are crucial in pharmaceuticals and chemical industries.
- Atomistic molecular modeling offers insights into separation mechanisms.
Purpose of the Study:
- To review atomistic molecular modeling studies of enantiomeric chromatographic separations.
- To compare different computational methodologies for simulating these separations.
Main Methods:
- Focus on calculations involving direct selector-selectand interactions.
- Comparison of quantum mechanics and molecular mechanics for energy calculations.
- Evaluation of molecular dynamics and Monte Carlo methods for simulations.
Main Results:
- Detailed analysis of various computational approaches for chiral separations.
- Coverage of Type I-V chiral stationary phases and additives.
- Insights into the application of these methods in capillary electrophoresis and ion-pair chromatography.
Conclusions:
- Atomistic molecular modeling is a powerful tool for understanding chiral separations.
- Methodological choices significantly impact the accuracy of simulation results.
- This review provides a comprehensive overview for researchers in the field.
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