在结构解析的动力学模拟中追踪丙型肝炎病毒解旋酶分子马达的整个操作循环。
Tracing entire operation cycles of molecular motor hepatitis C virus helicase in structurally resolved dynamical simulations.
机构信息
Department of Physical Chemistry, Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, 14195 Berlin, Germany.
出版信息
Proc Natl Acad Sci U S A. 2010 Dec 7;107(49):20875-80. doi: 10.1073/pnas.1014631107. Epub 2010 Nov 16.
Abstract
Hepatitis C virus helicase is a molecular motor that splits duplex DNA while actively moving over it. An approximate coarse-grained dynamical description of this protein, including its interactions with DNA and ATP, is constructed. Using such a mechanical model, entire operation cycles of an important protein machine could be followed in structurally resolved dynamical simulations. Ratcheting inchworm translocation and spring-loaded DNA unwinding, suggested by experimental data, were reproduced. Thus, feasibility of coarse-grained simulations, bridging a gap between full molecular dynamics and reduced phenomenological theories of molecular motors, has been demonstrated.
摘要
丙型肝炎病毒解旋酶是一种分子马达，在主动移动的同时分裂双链 DNA。构建了该蛋白的近似粗粒度动力学描述，包括其与 DNA 和 ATP 的相互作用。使用这种机械模型，可以在结构解析动力学模拟中跟踪重要蛋白质机器的整个工作循环。重现了实验数据所提出的棘轮蠕动转位和弹簧加载 DNA 解旋。因此，已经证明了粗粒度模拟的可行性，这种模拟在全分子动力学和分子马达的简化唯象理论之间架起了桥梁。
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