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The main objective of this research is to develop and apply state-of-the-art computational tools to achieve an understanding of intermolecular interactions in molecular imprinting of chemical warfare (CW) agents into complex monomeric systems. Molecular dynamic (MD) simulations were carried out for different monomeric molecular systems in order to predict the interaction energies, the closest approach...
The main objective of this research is to develop and apply state-of-the-art computational tools to achieve an understanding of intermolecular interactions in molecular imprinting of theophylline into complex polymeric systems. Molecular dynamics (MD) simulations were carried out for different molecular systems in order to predict the interaction energies, the closest approach distances and the active...
The main objective of this research was to develop and apply state-of-the-art computational tools to achieve an understanding of intermolecular interactions in molecular imprinting of theophylline into complex polymeric systems. Molecular dynamics (MD) simulations were carried out for different molecular systems in order to predict the interaction energies, the closest approach distances and the active...
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