Crystallographic Structure Determination/Refinement Using Atomic Electron Density Functions, and Optimization of Appropriate Force Fields for Analysis

使用原子电子密度函数确定/细化晶体结构，并优化用于分析的适当力场

• 批准号: 9808098
• 负责人: Michael Chapman
• 金额: $ 30万
• 依托单位: Florida State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-10-01 至 2002-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9808098&HistoricalAwards=false
• 关键词: Crystallographic; Structure; Determination; Refinement; Using

This project will develop (1) methods to facilitate macromolecular structure determination and improve its accuracy, and, (2) methods to determine force field parameters appropriate for prediction of variants of known structure of proteins and viruses. Central to these efforts to improve crystallographic structure determination is exploitation of a method to quickly calculate the expected electron density of an atom in a way that for the first time accounts fully for the resolution limit of the experiment. Refinement methods that optimize the agreement between model and experimental electron density will be developed further. The electron density function will also be applied to the placement of trial atoms in the Shake-and-Bake direct method of phase determination. The development of real-space refinement will lead to a more precise description of atomic structure. The research into force fields will allow much more reliable prediction of the effects of modifications upon structure. Together, these advances will greatly facilitate the determination of which atomic interactions are critical for catalysis, specificity and for other functions in many systems.

该项目将开发（1）促进大分子结构确定并提高其准确性的方法，以及（2）确定适合预测蛋白质和病毒已知结构变体的力场参数的方法。 这些改进晶体结构测定的努力的核心是利用一种方法来快速计算原子的预期电子密度，这种方法首次完全考虑了实验的分辨率极限。 优化模型和实验电子密度之间的协议的改进方法将进一步发展。 电子密度函数也将被应用到放置的试验原子在摇烤直接方法的相位测定。 实空间精化的发展将导致原子结构的更精确描述。 对力场的研究将使我们能够更可靠地预测修改对结构的影响。 总之，这些进展将大大有助于确定哪些原子相互作用对催化，特异性和许多系统中的其他功能至关重要。