Institute of Systems Biology, Shanghai University, Shanghai 200444, China.
J Chem Phys. 2013 Jan 7;138(1):015104. doi: 10.1063/1.4773221.
The molecular scale signal conversion, transmission, and amplification by a single external charge through a water-mediated Y-shaped nanotube have been studied using molecular dynamics simulations. Our results show that the signal converting capability is highly sensitive to the magnitude of the charge, while the signal transmitting capability is independent of the charge signal. There is a sharp two-state-like transition in the signal converting capacity for both positive and negative charges. When the charge magnitude is above a threshold (|q| ≥ ~0.7 e), the water dipole orientations in the main tube can be effectively controlled by the signaling charge (i.e., signal conversion), and then be transmitted and amplified through the Y-junction, despite the thermal noises and interferences between branch signals. On the other hand, the signal transmitting capability, characterized by the correlation between the two water dipole orientations in the two branches, is found to be always larger than 0.6, independent of charge signals, indicating that the water-mediated Y-tube is an excellent signal transmitter. These findings may provide useful insights for the future design of molecular scale signal processing devices based on Y-shaped nanotubes.
使用分子动力学模拟研究了单个外部电荷通过水介导的 Y 型纳米管进行的分子尺度信号转换、传输和放大。我们的结果表明，信号转换能力对电荷的大小高度敏感，而信号传输能力与电荷信号无关。正电荷和负电荷的信号转换能力都存在明显的两态类似跃迁。当电荷大小超过阈值(|q|≥~0.7e)时，主管中的水分子偶极子取向可以被信号电荷有效地控制(即信号转换)，然后通过 Y 型结进行传输和放大，尽管存在热噪声和分支信号之间的干扰。另一方面，信号传输能力的特征是两个分支中两个水分子偶极子取向之间的相关性，发现其总是大于 0.6，与电荷信号无关，这表明水介导的 Y 型纳米管是一种出色的信号传输器。这些发现可能为基于 Y 型纳米管的分子尺度信号处理设备的未来设计提供有用的见解。
