FLUID DYNAMICS OF SHUNT FLOWS IN PEDIATRIC CARDIOLOGY

儿科心脏病学中分流的流体动力学

• 批准号: 6220997
• 负责人: EDWARD G CAPE
• 金额: $ 0.13万
• 依托单位: MELLON PITTS CORPORATION (MPC CORP)
• 依托单位国家: 美国
• 财政年份: 1999
• 资助国家: 美国
• 起止时间: 1999-08-01 至 2000-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6220997
• 关键词: biological products; biomedical resource; drug /agent; genetics

In the past few years, three-dimensional structures of about 200 small proteins and a DNA oligomers in solution have been determined. Multi-dimensional NMR, in particular two-dimensional nuclear Overhauser effect(2D NOE) spectra, when used in conjunction with distance geometry and energy refinement calculations can be used to determine the high-resolution structure of DNA fragments, small proteins and complexes. A major goal of our research is to improve the capability for determining high-resolution protein and nucleic acid structures in solution, including a depiction of their dynamic nature. To this end, we have been developing methods to obtain more accurate structural restraints(in the form of internuclear distances and torsion angles) and a greater number of structural restraints. We are currently working on determining time-averaged structures of some nucleic acids and proteins; this requires carrying out moderately time-consuming restrained molecular dynamics calculations. We are continuing development of an alternative restrained Monte Carlo method in torsion angle and helical parameter space, which we also utilize for structure determination. In addition, as we deal mostly with conformationally flexible molecules in solution, we have been exploring computational methodologies for ascertaining the dynamic nature of these molecules.

过去几年，三维结构约200个 溶液中的小蛋白质和 DNA 寡聚体已被测定。 多维核磁共振，特别是二维核磁共振 欧沃豪瑟效应（2D NOE）光谱，与 距离几何和能量细化计算可用于 确定 DNA 片段的高分辨率结构，小片段 蛋白质和复合物。 我们研究的一个主要目标是改进 确定高分辨率蛋白质和核酸的能力 溶液中的酸结构，包括其动态的描述 自然。 为此，我们一直在开发方法以获得更多 精确的结构约束（以核间距的形式 和扭转角）和更多的结构约束。 我们 目前正在努力确定一些的时间平均结构 核酸和蛋白质；这需要适度地进行 耗时的受限分子动力学计算。 我们是 继续开发替代的约束蒙特卡罗方法 在扭转角和螺旋参数空间中，我们也利用了 用于结构测定。 此外，由于我们主要处理 在溶液中构象灵活的分子，我们已经 探索确定动态的计算方法 这些分子的性质。