MOLECULAR STRUCTURE AND MODELING CORE

这个子项目是利用资源的许多研究子项目之一 由NIH/NCRR资助的中心拨款提供。子项目的主要支持 而子项目的主要调查员可能是由其他来源提供的， 包括其它NIH来源。 列出的子项目总成本可能 代表子项目使用的中心基础设施的估计数量， NCRR赠款不直接向子项目或子项目工作人员提供资金。 将建立分子结构和建模核心实验室， 技术服务，以支持参与癌症研究和药物的教职研究人员 Xavier University的设计。药物设计方法利用分子结构信息 和建模方法来确定结构模式， 活性和非活性化合物，识别和比较潜在的活性位点， 筛选数据库以确定新的线索。X射线晶体学提供了 类药物、有机化合物和小肽的坐标。这个核心的目标 该实验室还将提供小分子X射线晶体学服务 以在任何阶段支持基于配体和基于结构的药物设计项目。 长期目标是开发资源，以加强与癌症有关的 泽维尔大学的生物医学研究能力。为了实现这一目标，分子 结构与建模核心实验室设定了以下具体目标： 1. 招聘博士并提供工资支持。水平科学家提供 分子建模服务和培训，以支持教师的研究项目， 2. 加强和升级现有的分子模拟设备和软件，3。 购买最先进的X射线衍射仪， 4. 为现有和新设备提供支持和维护费用。 分子结构和建模核心将由一名教师经理管理 并将配备一个全职的分子模型或具有丰富经验的 在基于配体和基于结构的分子建模中。核心业务 实验室将遵循标准操作规程（SOP）中规定的指南， 将随着核心的发展进行修订和改进。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. 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.