This subproject is one of many research subprojects utilizing theresources provided by a Center grant funded by NIH/NCRR. The subproject andinvestigator (PI) may have received primary funding from another NIH source,and thus could be represented in other CRISP entries. The institution listed isfor the Center, which is not necessarily the institution for the investigator.An enormous number of proteins have been sequenced and their structure and function have not been correctly characterized. We use homology modeling,docking and molecular-mechanics generalized Born surface area (MM-GBSA) basedmethod to calculate relative binding energy and rank metabolite ligands. Thesecompounds are subsequently tested in the Gerlt's lab at UIUC.
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