MODELING ENZYME STRUCTURE AND FUNCTION

酶结构和功能建模

• 批准号: 8364270
• 负责人: TROY WYMORE
• 金额: $ 0.1万
• 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/8364270
• 关键词: Acceleration; Biochemical Reaction; Biomedical Research; Catalysis; Communities; Computer Simulation; Computing Methodologies; Development; Disease; Enzymes; Funding; Grant; High Performance Computing; Hybrids; Information Theory; Methods; Modeling; National Center for Research Resources; Potential Energy; Prevention strategy; Principal Investigator; Research; Research Infrastructure; Resources; Science; Source; Structure-Activity Relationship; United States National Institutes of Health; base; cost; enzyme structure; improved; insight; knowledge base; protein structure prediction; quantum; structural biology; theories; tool

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. My current research and future research plans revolve around advancing computational methods and applying them to better understand two key subjects in computational structural biology; the source of rate accelerations in enzymatic reactions and the prediction of protein structure from its primary sequence. Advances in theory and computer simulations; particularly through the use of hybrid Quantum/Classical potential energy functions, are providing new insights into the many sources of enzyme catalysis (Science, 2003, 303:186-195). Advances in information theory, knowledge-based energy functions and refinement methods are providing the basis to construct advanced tools for protein structure prediction (Science, 2001, 294:93-96). Yet there is still a critical need in the biomedical research community to make these methods more accurate and more generally applicable. Improving these methods will have great relevance to structure-function relationships and the development of new strategies for the prevention and treatment of disease.

该子项目是利用资源的众多研究子项目之一 由 NIH/NCRR 资助的中心拨款提供。子项目的主要支持 并且子项目的主要研究者可能是由其他来源提供的， 包括其他 NIH 来源。 子项目可能列出的总成本 代表子项目使用的中心基础设施的估计数量， NCRR 赠款不直接向子项目或子项目工作人员提供资金。 我目前的研究和未来的研究计划围绕着先进的计算方法并应用它们来更好地理解计算结构生物学的两个关键主题：酶促反应中速率加速的来源以及从其一级序列预测蛋白质结构。 理论和计算机模拟的进展；特别是通过使用混合量子/经典势能函数，为酶催化的许多来源提供了新的见解（Science，2003，303：186-195）。 信息论、基于知识的能量函数和精化方法的进步为构建蛋白质结构预测的先进工具提供了基础（Science，2001，294：93-96）。 然而，生物医学研究界仍然迫切需要使这些方法更准确、更普遍适用。 改进这些方法将对结构-功能关系以及疾病预防和治疗新策略的开发具有重大意义。