Molecular dynamics simulations of amylose- and cellulose-based selectors and related enantioseparations in liquid phase chromatography

In the last few decades, theoretical and technical advancements in computer facilities andcomputational techniques have made molecular modeling a useful tool in liquid-phase enantioseparationscience for exploring enantioselective recognition mechanisms underlying enantioseparationsand for identifying selector-analyte noncovalent interactions that contribute to binding and recognition.Because of the dynamic nature of the chromatographic process, molecular dynamics (MD)simulations are particularly versatile in the visualization of the three-dimensional structure of analytesand selectors and in the unravelling of mechanisms at molecular levels. In this context, MD was alsoused to explore enantioseparation processes promoted by amylose and cellulose-based selectors, themost popular chiral selectors for liquid-phase enantioselective chromatography. This review presentsa systematic analysis of the literature published in this field, with the aim of providing the reader witha comprehensive picture about the state of the art and what is still missing for modeling cellulosebenzoates and the phenylcarbamates of amylose and cellulose and related enantioseparations withMD. Furthermore, advancements and outlooks, as well as drawbacks and pitfalls still affectingthe applicability of MD in this field, are also discussed. The importance of integrating theoreticaland experimental approaches is highlighted as an essential strategy for profiling mechanisms andnoncovalent interaction patterns.