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

这个子项目是许多利用 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可在其他CRISP条目中表示。所列机构为 研究中心，而研究中心不一定是研究者所在的机构。 COBRE在分子靶标分子建模核心设施中的目标没有改变。由John Trent博士操作的分子建模核心设施是最先进的分子建模设施，能够根据从X射线晶体学或NMR研究中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。 Trent博士利用同源建模和潜在抑制剂的虚拟筛选，在合作的基础上为每个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。 该设施的能力包括技术，如明确溶剂化分子动力学，同源建模，对接，虚拟筛选，ESP计算和构象搜索。 对于杰弗里·克拉克博士的项目（7），核心C正在对两个目标进行虚拟屏幕。为两个项目寻找新药模板显示出了出色的进展，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 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.