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

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 depend...

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Principais autores:	Jordy Peeters, Pieter De Gauquier, Fardine Ameli, Yvan Vander Heyden, Debby Mangelings, Kenno Vanommeslaeghe
格式:	Artigo
語言:	Inglês
出版:	Public Library of Science (PLoS) 2025-01-01
叢編:	PLoS ONE
在線閱讀:	https://doi.org/10.1371/journal.pone.0333635
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