Pulled from a protein's embrace

William L. Jorgensen
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William L. Jorgensen: Yale University, New Haven, Connecticut 06520-8107, USA. william.jorgensen@yale.edu

Nature, 2010, vol. 466, issue 7302, 42-43

Abstract: 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.

Date: 2010
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DOI: 10.1038/466042a

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