MOLECULAR STRUCTURE AND MODELING CORE

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 将建立一个分子结构和建模核心实验室，为泽维尔大学参与癌症研究和药物设计的教职员工提供技术服务。药物设计方法使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部位，并筛选数据库以确定新的线索。X射线结晶学为类药物、有机化合物和小肽提供了结构坐标。这个核心实验室的目标也是提供小分子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，以提高泽维尔大学与癌症相关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.招聘一名博士级别的科学家并提供薪酬支持，以提供分子模拟服务和培训，以支持教师的研究项目， 2.加强和提升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，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建模人员 在基于配体和基于结构的分子建模中。核心实验室的运行将遵循标准操作程序(SOP)中规定的指导方针，该指导方针将随着核心实验室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. 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.