MOLECULAR STRUCTURE AND MODELING CORE

分子结构和建模核心

• 批准号: 8357085
• 负责人: Cheryl L Klein Stevens
• 金额: $ 15.23万
• 依托单位: XAVIER UNIVERSITY OF LOUISIANA
• 依托单位国家: 美国
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-08-01 至 2012-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8357085
• 关键词: Active Sites; Antineoplastic Agents; Biomedical Research; Cancer Research Project; Computer software; Databases; Doctor of Philosophy; Drug Design; Equipment; Faculty; Funding; Goals; Grant; Guidelines; Laboratories; Ligands; Maintenance; Malignant Neoplasms; Methods; Modeling; Molecular; Molecular Models; Molecular Structure; National Center for Research Resources; Pattern; Peptides; Principal Investigator; Procedures; Recruitment Activity; Research; Research Infrastructure; Research Personnel; Research Project Grants; Resources; Roentgen Rays; Scientist; Services; Source; Specific qualifier value; Staging; Structure; Time; Training; United States National Institutes of Health; Universities; Wages; X-Ray Crystallography; anticancer research; base; cost; experience; improved; information model; molecular modeling; operation; small molecule

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.

该子项目是利用资源的众多研究子项目之一 由 NIH/NCRR 资助的中心拨款提供。子项目的主要支持 并且子项目的首席研究员可能是由其他来源提供的， 包括其他 NIH 来源。 子项目可能列出的总成本 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，提供 为参与癌症研究和药物研究的教师研究人员提供技术服务 泽维尔大学设计。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位点，以及 筛选数据库以识别新的潜在客户。 X 射线晶体学提供结构 药物、有机化合物和小肽的坐标。这个核心的目标 实验室同时提供小分子X射线晶体学服务 以支持任何阶段的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癌症相关的研究 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. 招聘博士生并提供薪资支持。级科学家提供 支持教师研究项目的分子建模服务和培训， 2. 增强和升级现有的分子建模设备和软件， 3. 购买最先进的 X 射线衍射仪，以及 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教员经理管理 并将配备一名经验丰富的全职分子模型师 在基于配体和基于结构的分子建模中。核心的运行 实验室将遵循标准操作程序 (SOP) 中指定的指导方针， 将随着核心的发展而修订和改进。