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Developing mathematical theories of the physical world: Open Access research on fluid dynamics from Strathclyde

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Computational drug discovery : hydration behavior of de novo designed pharmaceuticals

Palmer, David and Fedorov, Maxim (2010) Computational drug discovery : hydration behavior of de novo designed pharmaceuticals. G.I.T. Laboratory Journal Europe. pp. 2-4.

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Abstract

We report on an accurate computational method to calculate hydration free energies - a key property in predicting the pharmacokinetics of novel pharmaceutical molecules.