Molecular Modelling Core

项目总结(见说明)： 布朗癌症中心的首要目标之一是转化性研究。实现这一目标的一种方法是为研究特定分子靶点的研究人员提供一条渠道，以进行基于结构的药物设计。分子建模核心设备是Cobre的一个组成部分，所有的Cobre研究人员和许多NIH资助的研究人员都在使用Cobre。它通过与核磁共振中心、生物物理学家、分子生物学家、化学家、药物化学家、计算机科学家和生物化学家的密切互动，为Cobre科学家开发的结构生物学方法提供了一个天然的入口。该机构的总体目标是合理化、预测性和设计性，即实验数据合理化、新的经验性实验的预测和基于结构的新药设计。核心计划的目标是： 1.为各种建模应用提供设备和专业知识 2.促进药物发现和药物开发的基于结构的药物设计，包括促进目标化合物的测试。 3.在结晶学、核磁共振、药物化学等学科之间架起桥梁。 4.为北京合作委员会提供协作环境 5.向结构生物学方案通报该领域的进展情况，并执行这些进展 6.对结构生物学方案和其他机构进行教育，使他们了解可能加强研究的地方 7.对学生进行培训

PROJECT SUMMARY (See instructions): One of the overriding goals of the Brown Cancer Center is translational research. One way to achieve this is to provide a conduit for investigators studying particular molecular targets to conduct structure-based drug design. The Molecular Modeling Core Facility is an integral part of the COBRE which is used by all the COBRE investigators and many NIH funded investigators. It provides a natural entryway for structural biological approaches developed by COBRE scientists and through its close interaction with the NMR Center, biophysicists, molecular biologists, chemists, medicinal chemists, computer scientists, and biochemists. The overall goal of the Facility is rationalization, prediction, and design, i.e. the rationalization of experimental data, the prediction of new empirical experiments, and the structure-based drug design of new agents. The aims of the Core are to: 1. provide equipment and expertise for a variety of modeling applications 2. facilitate structure-based drug design for drug discovery and drug development, including facilitating testing of targeted compounds. 3. provide a bridge between crystallography, NMR, medicinal chemistry, and other disciplines 4. provide a collaborative environment for the BCC 5. inform the Structural Biology Program of advances in the field, and to implement them 6. educate the Structural Biology Program and others on possible enhancements to their research 7. train students on