在未溶化中螺旋-转-螺旋形状的纹理
David T Kaleta1, Martin F Jarrold
1Department of Chemistry, Indiana University, 800 East Kirkwood Avenue, Bloomington, Indiana 47405, USA.
Journal of the American Chemical Society
|June 12, 2003
概括
这项研究揭示了一种模拟螺旋-转-螺旋的体采用了占主导地位的线圈-线圈结构. 在更高的温度下,这种结构将解成单个螺旋和随机循环.
科学领域:
- 生物物理学的生物物理.
- 计算化学的计算化学
- 结构生物学 结构生物学
背景情况:
- 了解形状对于蛋白质的折叠和功能至关重要.
- 作为模型系统设计的可以提供对复杂生物分子结构的见解.
- 螺旋-转-螺旋图案是蛋白质中常见的结构元素.
研究的目的:
- 为了研究一个模型螺旋-转-螺旋 (Ac-A14KG3A14K + 2H+) 的构造.
- 描述这个的温度依赖的结构转变.
主要方法:
- 离子移动性测量. 离子移动性的测量.
- 分子动力学模拟.分子动力学模拟.
主要成果:
- 该采用了三种不同的几何形状:延伸的螺旋形状 (低温),具有交换 lysines 的转移稳定结构,以及主导的线圈-线圈.
- 卷轴-卷轴,由螺旋性氨酸段与糖氨酸环连接的反平行布局,是最稳定的构造.
- 在高于350K的温度下,螺旋体脱,循环随机化,在此过渡过程中,变化 (ΔH°) 为-45kJ mol-1和变化 (ΔS°) 为114 J K-1 mol-1.
结论:
- 卷轴-卷轴是研究中的模型的主要结构.
- 温度显著影响的结构稳定性,驱动螺旋解和循环随机化.
- 热力学参数量化了螺合对接和循环解过程中所涉及的能量和.
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