Calculated hydration free energies become less accurate with increases in molecular weight
Stefan M. Ivanov
Abstract:In order for computer-aided drug design to fulfil its long held promise of delivering new medicines faster and cheaper, extensive development and validation work must be done first. This pertains particularly to molecular dynamics force fields where one important aspect – the hydration free energy (HFE) of small molecules – is often insufficiently and deceptively analyzed and reported. While most benchmarking studies report excellent accuracies of calculated hydration free energies – usually within 2 kcal/mol … Show more
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