In-silico analytical chemistry contributions to analytical and bio-analytical applications in spectroscopic and chromatographic techniques: molecular mechanical and quantum insights
Abstract
In-silico analytical chemistry is an emerging field that tends to provide the analyst with a profound perspective on the molecular and sub-atomic interactions occurring on different analytical platforms upon encountering analytes in their various matrices. Investigating the interactions between the analyte and the analytical platforms became essential in their design and optimising their analytical performance regarding selectivity and sensitivity. Molecular mechanical simulations were extensively utilized through various analytical techniques such as; spectroscopic, chromatographic and electro-analytical techniques and in the design of their related analytical platforms. Also, Quantum mechanical calculations were essentially useful in illustrating several analytical events as vertical electronic excitation transitions in UV and IR spectroscopy to interpret and predict their experimentally obtained spectra. Besides, the molecular reactivity of some molecules can be simulated towards complex formation which can be beneficial in comparing their stability and electro-paramagnetic properties. This review presents a critical discussion on some in-silico analytical chemistry principles, simulations and their related applications in the recently reported pharmaceutical research.
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