MOLECULAR STRUCTURE AND MODELING CORE

分子结构和建模核心

• 批准号: 8166223
• 负责人: Cheryl L Klein Stevens
• 金额: $ 28.15万
• 依托单位: XAVIER UNIVERSITY OF LOUISIANA
• 依托单位国家: 美国
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-08-01 至 2011-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8166223
• 关键词: Active Sites; Arts; Biomedical Research; Computer Retrieval of Information on Scientific Projects Database; Computer software; Databases; Doctor of Philosophy; Drug Design; Equipment; Faculty; Funding; Goals; Grant; Guidelines; Institution; Laboratories; Ligands; Maintenance; Malignant Neoplasms; Methods; Modeling; Molecular; Molecular Models; Molecular Structure; Pattern; Peptides; Procedures; Recruitment Activity; Research; 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; 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. 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.

该子项目是利用该技术的众多研究子项目之一 资源由 NIH/NCRR 资助的中心拨款提供。子项目和 研究者 (PI) 可能已从 NIH 的另一个来源获得主要资金， 因此可以在其他 CRISP 条目中表示。列出的机构是 对于中心来说，它不一定是研究者的机构。 将建立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师研究人员提供技术服务。药物设计方法使用分子结构信息和建模方法来确定其中的结构模式 活性和非活性化合物，识别和比较潜在的活性位点，并筛选数据库以识别新的先导化合物。 X 射线晶体学提供药物、有机化合物和小肽的结构坐标。该核心实验室的目标是提供小分子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增强泽维尔大学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制定了以下具体目标： 1. 招聘博士生并提供薪资支持。级科学家提供分子建模服务和培训以支持教师研究项目， 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一名教职经理管理，并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。核心实验室的运营将遵循标准操作程序 (SOP) 中指定的指南，该指南将随着核心的发展而进行修订和改进。