This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. No Abstract AvailableThe computer time allocation requested would be used for the virtual screening of selected proteins against a library of ca 12,000 small molecules with the intention of finding hits that bind to the known binding site of the protein selected.
The aim of this enterprise is finding small molecules that can interrupt the ligand's binding to the protein, thereby providing a research tool for the study of the action of this protein. The first such calculation would look for small molecules that bind to the protein BHC80, a plant homeodomain (PHD) finger containig protein whose structure complexed with unmethylated histone H3 has recently been published (PDB id: 2PUY).
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