NOVEL STATISTICAL ENERGY FUNCTIONS AND APPLICATIONS TO PROTEIN STRUCTURE PREDIC

新颖的统计能量函数及其在蛋白质结构预测中的应用

• 批准号: 8364305
• 负责人: JIANPENG MA
• 金额: $ 0.11万
• 依托单位: CARNEGIE-MELLON UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-09-15 至 2013-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8364305
• 关键词: Amino Acid Sequence; Area; Binding; Biomedical Research; Biophysics; Drug Design; Funding; Grant; High Performance Computing; Methods; National Center for Research Resources; Play; Principal Investigator; Research; Research Infrastructure; Resources; Role; Side; Source; Structure; United States National Institutes of Health; base; cost; novel; protein structure; protein structure prediction; structural genomics

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. Protein structure prediction is one of the most challenging areas in theoretical biophysics, and it plays an essential role in structural genomics and rational drug design. We have recently developed two novel statistical energy functions: OPUS-Ca, a C-alpha-based potential function composed of seven representative molecular interactions; and OPUS-PSP, an orientation-dependent statistical all-atom potential derived from side-chain packing. We wish to apply these two potential functions to OPUS, a conceptually new structure prediction method that employs multi-scale, multi-layer and top-down prediction strategies. OPUS combines template-based and de novo methods to predict 3D protein structures from primary sequences.

这个子项目是利用资源的许多研究子项目之一。 由NIH/NCRR资助的中心拨款提供。对子项目的主要支持 子项目的首席调查员可能是由其他来源提供的， 包括美国国立卫生研究院的其他来源。为子项目列出的总成本可能 表示该子项目使用的中心基础设施的估计数量， 不是由NCRR赠款提供给次级项目或次级项目工作人员的直接资金。 蛋白质结构预测是理论生物物理学中最具挑战性的领域之一，在结构基因组学和合理的药物设计中起着至关重要的作用。我们最近开发了两个新的统计能量函数：OPUS-Ca，一个基于C-α的势函数，由七个典型的分子相互作用组成；以及OPUS-PSP，一个来自侧链堆积的取向相关的统计全原子势。我们希望将这两个势函数应用到OPUS中，这是一种概念上的新结构预测方法，它采用了多尺度、多层和自上而下的预测策略。OPUS结合了基于模板的方法和从头开始的方法来预测初级序列中的3D蛋白质结构。