Mesoscale modeling of molecular machines: Cyclic dynamics and hydrodynamical fluctuations
Mesoscale modeling of molecular machines: Cyclic dynamics and hydrodynamical fluctuations
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DOI：
10.1103/physreve.77.050901
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发表时间：
2008-05-01
影响因子：
2.4
通讯作者：
Kapral, Raymond
中科院分区：
文献类型：
--
作者：
Cressman, Andrew;Togashi, Yuichi;Kapral, Raymond
作为分子机器的蛋白质可以经历与配体结合和解离事件偶联的循环内部构象运动。与宏观对应物相比，纳米机器在高度波动的环境中运行，这影响了它们的运行。为了弥合详细的微观和简单的唯象描述之间的差距，介观尺度的方法，它结合了一个弹性网络模型的机器与基于粒子的介观尺度的描述的溶剂，采用。机器原型的周期性铰链运动的时间尺度强烈地受流体动力学耦合到溶剂的影响。
Proteins acting as molecular machines can undergo cyclic internal conformational motions that are coupled to ligand binding and dissociation events. In contrast to their macroscopic counterparts, nanomachines operate in a highly fluctuating environment, which influences their operation. To bridge the gap between detailed microscopic and simple phenomenological descriptions, a mesoscale approach, which combines an elastic network model of a machine with a particle-based mesoscale description of the solvent, is employed. The time scale of the cyclic hinge motions of the machine prototype is strongly affected by hydrodynamical coupling to the solvent.