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Researchers at the University of Maryland have created hundreds of innovations that are available for licensing. Our Discovery Portfolio contains an exciting mix of vaccines, drug targets, therapeutics, devices and cutting edge techniques that promise to make a quantifiable impact on human health and the environment.
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SILCS: Site Identification by Ligand Competitive Saturation. Method for binding site identification by molecular dynamics simulation
Published Thursday, May 29, 2014The present invention is directed to a method of computational chemistry for identifying binding sites by molecular dynamics simulations using ligand competitive saturation. Fragment-based drug discovery relies on a simple premise: identify small molecule fragments that bind to a target region of a large molecule and then evolve or link the...
Investigator(s): Alex MacKerell Jr., Olgun Guvench
Categories: Research Tools, Antibodies, & Reagents, Software + Algorithm
Keyword(s): simulation, drug design
Docket: AM-2009-054