3D thinking: computational aids for the bioanalyst


“The word ‘quantum’ immediately brings images of such scientific giants as Heisenberg and Schrodinger to mind. Yet we do not need to be a physicist to apply quantum mechanics on a daily basis.” Today, bioanalysts have a range of computational tools to help with method development and data interpretation. These are designed for the user without specialist computational knowledge and are readily available from either commercial sources or as freeware. There is software available for determining pKa, logP, solubility, chromatographic retention, sites of metabolism and mass spectral interpretation. But how many of us take time to understand the reasoning behind...

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