Molecular dynamics simulations of the isolated beta subunit of F-1-ATPase

Ito Y; Ikeguchi M

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Molecular dynamics simulations of the isolated beta subunit of F-1-ATPase

机译：F-1-ATPase分离的β亚基的分子动力学模拟

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F-1-ATPase is an ATP-driven rotary motor enzyme. We investigated the structural fluctuations of the beta subunits in F-1-ATPase using molecular dynamics (MD) simulations. MD simulations were performed for the isolated beta(E) subunits over 100 ns. Consistent with NMR experiments, the average conformations remained open, and large hinge-bending motions were observed for two species. Principal component analysis shows that motions in low-frequency modes are well correlated with the functionally important structural transition of the beta subunit from the open to closed conformation, suggesting that flexibility in the direction of the structural transition is an intrinsic structural feature for the beta subunit.

机译：F-1-ATPase是ATP驱动的旋转运动酶。我们使用分子动力学（MD）模拟研究了F-1-ATPase中β亚基的结构波动。在100 ns内对分离的beta（E）亚基进行了MD模拟。与NMR实验一致，平均构象保持开放，并且观察到两个物种的大铰链弯曲运动。主成分分析表明，低频模式下的运动与β亚基从开放构象到闭合构象的功能上重要的结构过渡具有良好的相关性，这表明结构过渡方向的灵活性是β亚基的固有结构特征。

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《Chemical Physics Letters》 |2010年第3期|共4页
作者
Ito Y; Ikeguchi M;
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正文语种 eng
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关键词
dynamics; F1-ATPase; intrinsic structural;

机译：动力学;F1-ATPase;内在结构;

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Molecular dynamics simulations of the isolated beta subunit of F-1-ATPase

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