INSIGHT INTO BIOMOLECULAR STRUCTURE, DYNAMICS, INTERACTIONS AND ENERGETIC FROM

深入了解生物分子结构、动力学、相互作用和能量

• 批准号: 7601278
• 负责人: THOMAS E CHEATHAM
• 金额: $ 0.03万
• 依托单位: CARNEGIE-MELLON UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-08-01 至 2008-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7601278
• 关键词: Amber; Area; Code; Computer Retrieval of Information on Scientific Projects Database; Environment; Funding; Grant; Institution; Ions; Ligands; Methods; Nucleic Acids; Pharmaceutical Preparations; Proteins; Research; Research Personnel; Resources; Solvents; Source; Structure; United States National Institutes of Health; insight; simulation

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. We propose to continue our studies of biomolecular structure, dynamics and interaction focusing on exposing and overcoming limitations in the empirical force fields and simulation methods. Our application areas center on nucleic acids and proteins, in their native environment, including interaction with other ligands, solvent, ions, and drugs. Our primary application code is AMBER and its specially optimized parallel version, PMEMD. Some studies involve NAMD or CHARMM as well.

该子项目是利用 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得主要资金， 因此可以在其他CRISP条目中表示。列出的机构是 中心，不一定是研究者的机构。 我们建议继续我们的生物分子结构，动力学和相互作用的研究，重点是暴露和克服经验力场和模拟方法的局限性。我们的应用领域集中在核酸和蛋白质，在其天然环境中，包括与其他配体，溶剂，离子和药物的相互作用。我们的主要应用程序代码是AMBER及其特别优化的并行版本PMEMD。一些研究也涉及NAMD或CHARMM。