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。对子项目的主要支持 子项目的首席调查员可能是由其他来源提供的， 包括美国国立卫生研究院的其他来源。为子项目列出的总成本可能 表示该子项目使用的中心基础设施的估计数量， 不是由NCRR赠款提供给次级项目或次级项目工作人员的直接资金。 将建立一个分子结构和建模核心实验室，以提供 支持参与癌症研究和药物研究的教职员工的技术服务 泽维尔大学的设计。药物设计方法利用分子结构信息 以及确定结构模式的建模方法 活性和非活性化合物，识别和比较潜在的活性部位，以及 筛选数据库以识别新的线索。X射线结晶学提供了结构 类药物、有机化合物和小肽的坐标。这个核心的目标是 实验室还将提供小分子X射线结晶学服务 AS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，以加强与癌症相关的 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.招聘并为博士级别的科学家提供工资支持 支持教员研究项目的分子建模服务和培训， 2.对现有的分子模拟设备和软件进行改进和升级； 购买最先进的X射线衍射仪，以及 4.为现有设备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员经理管理 并将配备一名具有丰富经验的全职分子模型师 在基于配体和基于结构的分子建模中。核心的运作 实验室将遵循标准操作程序(SOP)中规定的指导方针 将随着核心的发展而修订和改进。

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.