Development of Ensemble Steric and Electrostatic Chirality (ESEC) descriptors for modelling chromatographic enantioseparations.

ABSTRACT: In this work, chiral molecular descriptors were defined using 2 distinct approaches: (1) scalar triple products of vectorial molecular properties, and (2) descriptors that attempt to quantify the amount of twist in the overall molecular shape. Because both approaches give rise to conformation dependence, descriptor values were averaged over a conformational ensemble obtained by Molecular Dynamics. In addition, a method is introduced that attempts to quantify the asymmetry of the distribution of the descriptor values over the conformational ensemble. The totality of the resulting descriptors were named "Ensemble Steric and Electrostatic Chirality (ESEC) descriptors". A pilot validation study was performed by building Quantitative Structure-Enantioselectivity Relationships (QSER), i.e. mathe

SUBMITTER: Peeters J 

PROVIDER: S-EPMC12533851 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature