Elastic energy storage in beta-sheets with application to F1-ATPase.
Elastic energy storage in beta-sheets with application to F1-ATPase.
复制标题
β-折叠中的弹性能量储存及其应用于 F1-ATP 酶。
DOI：
10.1007/s00249-003-0335-6
复制
发表时间：
2003
期刊：
影响因子：
--
通讯作者：
Oster,George
中科院分区：
文献类型：
--
作者：
Sun,Sean;Chandler,David;Dinner,AaronR;Oster,George
我们提出了一种获得蛋白质模体弹性性质的方法。我们结合使用内插结构(IS)、分子动力学(MD)和集体坐标来推导F1ATPase中β-Sheet的弹性性质。我们发现，当β-亚基经历其铰链弯曲运动时，在β-Sheet中储存了约3.5千卡/摩尔(6kBTT)的弹性能，这与Wang和Oster的有限元模型很好地符合[Natural(1998)396：279282]。这项技术应该对其他蛋白质中的β-Sheet有用，并有助于构建分子马达的唯象模型，而分子马达在计算上仅对于MD是不可能的。
We present a methodology for obtaining the elastic properties of protein motifs. We combine the use of interpolated structures (IS), molecular dynamics (MD) and collective coordinates to deduce the elastic properties of the β-sheet in F1ATPase. We find that about 3.5 kcal/mol (6kBTat room temperature) of elastic energy is stored in the β-sheet as the β-subunit undergoes its hinge bending motion, in good agreement with the finite element model of Wang and Oster [Nature (1998) 396:279–282]. The technique should be useful for β-sheets in other proteins and aid in the construction of phenomenological models for molecular motors that are computationally prohibitive for MD alone.