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Quantum mechanically derived biological force fields

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If you have a question about this talk, please contact Daniel Cole .

Part of the "Advanced Computation for Drug Discovery" event

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 progress towards our goal of improving the efficiency of computer-aided drug design by deriving system-specific force fields for biological macromolecules directly from large-scale quantum mechanical calculations.

This talk is part of the Lennard-Jones Centre series.

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