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个管道，以进行基于结构的药物设计。分子建模核心设施是COBRE的一个组成部分，所有COBRE研究人员和许多NIH资助的研究人员都使用它。它为COBRE科学家开发的结构生物学方法提供了一个天然的入口，并通过与NMR中心，生物化学家，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。该设施的总体目标是合理化，预测和设计，即实验数据的合理化，新的经验实验的预测，以及新药剂的基于结构的药物设计。该核心的目标是： 1.为各种建模应用提供设备和专业知识 2.促进基于结构的药物设计，用于药物发现和药物开发，包括促进靶向化合物的测试。 3.提供晶体学、核磁共振、药物化学和其他学科之间的桥梁 4.为BCC提供协作环境 5.通知结构生物学计划在该领域的进展，并实施它们 6.教育结构生物学计划和其他可能增强他们的研究 7.培养学生“最先进”的分子建模 这些目标将通过维护最先进的软件和计算资源来实现， 支持与COBRE和其他调查人员的协作互动。

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 "state of the art" molecular modeling These aims will be met by maintaining state-of-the-art software and computafional resources which will support collaborative interactions with COBRE and other investigators.