关于形折叠景观的初步调查
Glenn L Butterfoss1, P Douglas Renfrew, Brian Kuhlman
1Center for Genomics and Systems Biology, New York University, New York, New York 10003, USA. gb77@nyu.edu
Journal of the American Chemical Society
|November 19, 2009
概括
类寡合体表现出受侧链和胺键几何学影响的形状偏好. 计算分析揭示了不同的能量最小值,有助于设计新的peptoid架构.
科学领域:
- 生物化学 生物化学
- 计算化学计算化学
- 聚合物科学 聚合物科学
背景情况:
- 类,N替代的甘氨酸寡合体,是具有多样化应用的模仿剂.
- 了解它们的结构格局对于预测和控制它们的结构-属性关系至关重要.
研究的目的:
- 分析N替代的甘氨酸类寡合体的构造偏好.
- 为了将实验结构数据与短类寡合体的理论计算进行比较.
主要方法:
- 对实验确定的体脊柱形状的调查.
- 高级量子力学对短类寡合体的计算 (disarcosine模型).
- 扭转角的分析, cis/trans 异构,侧链立体化学和二面角的灵活性.
主要成果:
- 在实验和理论形扭转角度之间发现了良好的一致性.
- 计算揭示了一个明确的形状图,具有不同的能量最小值.
- 类脊柱形状通常在各种N-基侧链中一致,侧链类型引起的变化.
- 跨胺键的几何结构允许脊柱二面角的变化更大.
结论:
- 计算方法对于设计复杂的peptoid架构非常有价值.
- 已识别的低能形状可以指导选择性折叠的策略.
- 侧链的修改可以微妙地影响局部折叠倾向.
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