THERMODYNAMICS OF PROTEIN-DNA & LIGAND-DNA COMPLEXES

蛋白质-DNA 的热力学

• 批准号: 6053609
• 负责人: PETER A KOLLMAN
• 金额: $ 3.56万
• 依托单位: UNIVERSITY OF CALIFORNIA, SAN FRANCISCO
• 依托单位国家: 美国
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-02-01 至 2003-01-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6053609
• 关键词: DNA; DNA binding protein; Poland; actinomycin; aminoacridines; bioenergetics; chemical binding; computer simulation; endodeoxyribonuclease; enzyme substrate complex; intermolecular interaction; ligands; mathematical model; model design /development; molecular dynamics; molecular shape; netropsin; protein binding; protein structure; thermodynamics

The goal of this project is to develop and apply computational methods to reproduce, understand and predict structural and thermodynamical aspects of molecular recognition in the EcoRV enzyme-DNA and the small ligand-DNA complexes. We will use this methodology with a protein (EcoRV) interacting with DNA and small ligands: actinomycin, acridine, netropsin, furimidazoline. We will use the available experimental data on these systems as a critical guideline to evaluate the theory. Understanding recognition in the systems proposed here, especially in the EcoRV-DNA complex, will further the long term goal of the parent NIH grant, which is to make the computer approaches reliable and truly predictive in order to use them as an important tool in understanding molecular interactions as well as in the drug design process.

该项目的目标是开发并应用计算方法来重现、 理解和预测分子识别的结构和热力学方面 在 EcoRV 酶-DNA 和小配体-DNA 复合物中。我们将使用这种方法与与 DNA 和小配体相互作用的蛋白质 (EcoRV)：放线菌素、吖啶、netropsin、呋喃咪唑啉。我们将使用这些系统上可用的实验数据作为评估该理论的关键指南。了解这里提出的系统中的识别，特别是在 EcoRV-DNA 复合体中，将进一步实现 NIH 资助的长期目标，即使计算机方法可靠且真正具有预测性，以便将它们用作理解分子相互作用以及药物设计过程的重要工具。