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

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。 COBRE分子靶标分子模拟核心设备的目标没有改变。分子建模核心设备由John Trent博士运营，是一种最先进的分子建模设备，能够根据从X射线结晶学或核磁共振研究获得的结构数据提供模型。特别是，该设施为项目I、II、III和IV提供了重要的分子建模服务。通过同源建模和潜在抑制剂的虚拟筛选，特伦特博士在协作的基础上为每个MT-Cobre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。该设备的能力包括显式求解分子动力学、同源建模、对接、虚拟筛选、ESP计算和构象搜索等技术。 在杰弗里·克拉克博士的项目(7)中，核心C在两个目标上执行虚拟屏幕。为两个项目寻找新药模板显示了极好的进展，并代表了相对独特的命中率。

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. 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 I, II, III, and IV. Using homology modeling and virtual screening of potential inhibitors, Dr. Trent has made very important contributions on a collaborative basis to members of each MT-COBRE 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.