COBRE: LOUISVILLE RES FOUND INC: CORE C: MOLECULAR MODELING FACILITY

COBRE：LOUISVILLE RES FOUND INC：Core C：分子建模设施

• 批准号: 8360665
• 负责人: John O Trent
• 金额: $ 11.64万
• 依托单位: UNIVERSITY OF LOUISVILLE
• 依托单位国家: 美国
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-07-01 至 2012-06-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8360665
• 关键词: Cancer Center; Centers of Research Excellence; Core Facility; Data; Docking; Funding; Goals; Grant; Homology Modeling; Modeling; Molecular Models; Molecular Target; National Center for Research Resources; Pharmaceutical Preparations; Principal Investigator; Research; Research Infrastructure; Resources; Roentgen Rays; Screening procedure; Services; Source; Techniques; United States National Institutes of Health; base; cost; inhibitor/antagonist; member; molecular dynamics; molecular modeling; virtual

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. The goals of the COBRE in Molecular Targets Molecular Modeling Core Facility have not changed. The Molecular Modeling Core Facility, operated by Dr. John Trent, is a state-of-the-art molecular modeling facility that has the capability of providing models based on structural data obtained from either X-ray crystallographic or NMR studies. In particular, this facility has provided important molecular modeling services for Projects 1, 2, 3, and 4. Using homology modeling and virtual screening of potential inhibitors, Dr. Trent has made very important contributions on a collaborative basis to members of each COBRE-MT project. This facility is located within the Brown Cancer Center. The capabilities of the facility include techniques such as explicitly solvated molecular dynamics, homology modeling, docking, virtual screening, ESP calculations, and conformational searching. For Dr. Geoffrey Clark's project (7), the Core C is performing virtual screens on two targets. Finding new drug templates for two projects demonstrates excellent progress and represents a relatively unique hit rate.

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 并且子项目的主要研究者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。 COBRE 在分子靶标分子建模核心设施中的目标没有改变。分子建模核心设施由 John Trent 博士操作，是最先进的分子建模设施，能够根据从 X 射线晶体学或 NMR 研究获得的结构数据提供模型。 特别是，该设施为项目 1、2、3 和 4 提供了重要的分子建模服务。利用同源建模和潜在抑制剂的虚拟筛选，Trent 博士在协作的基础上为每个 COBRE-MT 项目的成员做出了非常重要的贡献。 该设施位于布朗癌症中心内。 该设施的功能包括显式溶剂化分子动力学、同源建模、对接、虚拟筛选、ESP 计算和构象搜索等技术。 对于 Geoffrey Clark 博士的项目 (7)，Core C 在两个目标上执行虚拟屏幕。为两个项目寻找新的药物模板显示出良好的进展，并且代表了相对独特的命中率。