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Drug discovery

Pulled from a protein's embrace

It is hard to predict how strongly a small molecule will bind to a protein, but this is a crucial goal of computer-aided drug discovery. A new approach models the forcible removal of molecules from a protein's active site.

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Figure 1: Pulling simulations.


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Jorgensen, W. Pulled from a protein's embrace. Nature 466, 42–43 (2010).

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