CORE--MOLECULAR MODELING FACILITY

核心——分子模拟设施

• 批准号: 7142498
• 负责人: Robert C Young
• 金额: $ 6.63万
• 依托单位: FOX CHASE CANCER CENTER
• 依托单位国家: 美国
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-09-10 至 2010-06-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7142498
• 关键词: biomedical facility; chemical models; molecular dynamics; neoplasm /cancer; protein structure function

The Molecular Modeling Facility provides state-of-the-art services in protein sequence analysis arid structure prediction to Fox Chase Cancer Center (FCCC) investigators. These services include database search, multiple sequence alignment, phylogenetic trees, secondary structure prediction, transmembrane, coiled-coil and disordered region prediction, homology modeling of single proteins and complexes, protein-protein and protein-ligand docking, and ligand design. This is a new Facility in this renewal application of the CCSG. Currently, one-third to one-half of sequenced proteins are homologous at least in part to a protein of known structure. Homology modeling methods use known structures to build three-dimensional models of target proteins of unknown structure. These models can be used to predict functional interactions with other molecules, to explain existing experimental data, to generate testable hypotheses, and in some cases to become the basis for design of specific inhibitors for translational research. The Facility was created in April 2003, and since that time has performed services for 15 principal investigators with peer-reviewed funding in eight Research Programs and all three Divisions of FCCC. The Facility has also developed new software for automating the modeling process to allow Facility staff more time to concentrate on the biological problem under study in collaboration with the principal investigator. This software is extensible, so that it allows new tools to be incorporated into the same graphical user interface as they become available. As new technologies such as two-hybrid interaction mapping and two-dimensional gel electrophoresis allow investigators to identify functional and physical interactions of larger numbers of proteins in fully sequenced genomes, the demand for detailed structural information will grow rapidly. The use of this Facility is therefore expected to grow significantly over the next five years. The services of the Facility will provide increasingly important information for understanding complex biological systems.

分子建模设施在蛋白质序列分析中提供最先进的服务 对Fox Chase癌症中心（FCCC）研究人员的干旱结构预测。这些服务包括数据库搜索，多个序列比对，系统发育树，二级结构预测，跨膜，盘绕螺旋和无序区域预测，单蛋白和复合物的同源性建模，蛋白质 - 蛋白质 - 蛋白质和蛋白质 - 配体对接和配体设计。这是CCSG续签应用的新设施。目前，三分之一至一半的测序蛋白至少部分与已知结构的蛋白质是同源的。同源性建模方法使用已知结构来构建未知结构的目标蛋白的三维模型。这些模型可用于预测与其他分子的功能相互作用，以解释现有的实验数据，以产生可检验的假设，在某些情况下，可以成为设计特定抑制剂的转化研究基础。该设施成立于2003年4月，此后为15名主要研究人员提供了服务，并在八个研究计划和FCCC的所有三个部门中进行了同行评审的资金。该设施还开发了新软件，用于自动化建模过程，以使设施人员更多的时间专注于与主要研究人员合作研究的生物学问题。该软件是可扩展的，因此允许 新工具将在可用的同一图形用户界面中纳入相同的图形用户界面。 作为新技术，例如两杂交相互作用映射和二维凝胶 电泳使研究人员能够在完全测序的基因组中识别大量蛋白质的功能和物理相互作用，对详细结构信息的需求将迅速增长。因此，预计在未来五年内，该设施的使用将显着增长。该设施的服务将为了解复杂的生物系统提供越来越重要的信息。