MOLECULAR STRUCTURE AND MODELING CORE

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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. A Molecular Structure and Modeling Core laboratory will be established to provide technical services to support faculty researchers involved in cancer research and drug design at Xavier University. Drug design methods use molecular structure information and modeling methods to determine structure patterns among active and inactive compounds, identify and compare potential active sites, and screen databases to identify new leads. X-ray crystallography provides structure coordinates for druglike, organic compounds and small peptides. The goal of this core laboratory is to provide small molecule X-ray crystallographic services as well as to support ligand-based and structure-based drug design projects at any stage. The long term goal is to develop resources in order to enhance cancer related biomedical research capability at Xavier University. To achieve this goal, the Molecular Strcuture and Modeling Core Laboratory has set the following specific aims: 1. To recruit and provide salary support for a Ph.D. level scientist to provide molecular modeling services and training in support of faculty research projects, 2. To enhance and upgrade existing molecular modeling equipment and software, 3. To purchase a state-of-the-art X-ray diffractometer, and 4. To provide support and maintenance costs for existing and new equipment. The Molecular Structure and Modeling Core will be managed by a faculty manager and will be staffed by a full-time molecular modelor with extensive experience in both ligand-based and structure-based molecular modeling. Operation of the Core lab will follow guidelines specified in the Standard Operating Procedure (SOP) that will be revised and improved as the Core evolves.