Mécanismes de Reconnaissance Chirale en Chromatographie Liquide Haute Performance
Author | : Alberto Del Rio |
Publisher | : |
Total Pages | : 158 |
Release | : 2005 |
ISBN-10 | : OCLC:492893584 |
ISBN-13 | : |
Rating | : 4/5 (84 Downloads) |
Book excerpt: Combined theoretical and chemoinformatics studies are presented in the field of enantioselective recognition. Several approaches are used such as molecular modeling, DFT calculations, molecular dynamics, QSAR techniques and other data mining procedures. The focus is the establishment of connections between available experimental data and these diverse algorithms based on the mathematical and topological description of chiral molecules. The outcomes of the aforementioned calculations account for a use of these techniques as a core strategy to achieve reliable prediction systems, infer the mechanisms of chiral recognition, generate new lead chiral receptors and assist experimental techniques such as chiral liquid chromatography. Moreover, computational methods promise to have a wide range of applications for both academia and industries, ranging from enantioselective reactions to analytical and semi-preparative separations or large-scale, production of enantiopure compounds.