METHODS FOR IN SILICO SCREENING
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Aug 19, 2014
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Aug 19, 2013
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Abstract
In one aspect, the invention relates to a method for identifying a small molecule which binds an evolved three dimensional topological feature on a target protein. In certain embodiments, the three dimensional topological feature evolves on the target protein as a result of binding by a biomolecule to the target protein. In certain embodiments, the small molecule modulates an activity of the target protein. In certain embodiments, the evolved three dimensional topological features are identified using molecular dynamics simulation.
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