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Electronic Structure Aided Drug Discovery

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Computational free energy methods have the potential to increase the efficiency of the drug discovery process by focusing experimental investigations on small molecules that are predicted to provide therapeutic benefit. However, the predictive accuracy of these methods depends critically on the underlying molecular mechanics force field that is used to describe intermolecular interactions. In this talk, I will describe how a range of electronic structure methods, many of which were developed here in TCM , have the potential to improve the efficiency of computer-aided drug design.

This talk is part of the Electronic Structure Discussion Group series.

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