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Nano Research 2022, 15(4): 3825-3833 https://doi.org/10.1007/s12274-021-3965-z
Research Article | Issue | Published: 17 November 2021

THz trapped ion model and THz spectroscopy detection of potassium channels

Show Author's Information Kaicheng Wang1,  Shaomeng Wang1( ),  Lixia Yang2,  Zhe Wu2,  Baoqing Zeng1,  Yubin Gong1( )
School of Electronic Science and Engineering, University of Electronic Science and Technology of China, Chengdu 610054, China
School of Physics, University of Electronic Science and Technology of China, Chengdu 610054, China
Keywords:
density functional theory (DFT) calculation, potassium channels, trapped ions, zero-point energy, quantum tunneling effect, terahertz spectrum
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Quantum theory
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Wang K, Wang S, Yang L, et al. THz trapped ion model and THz spectroscopy detection of potassium channels. Nano Research, 2022, 15(4): 3825-3833. https://doi.org/10.1007/s12274-021-3965-z
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Abstract Full text About this article

Advanced molecular dynamics (MD) simulation and infrared (IR) spectroscopy have been widely adopted to reveal the detailed dynamic process of high-speed selective permeability of potassium channels. Yet these MD simulations cannot avoid the choice of empirical molecular force fields and high transmembrane voltages (as driving electric fields for ions) far exceeding physiological levels. Moreover, the IR spectroscopy method usually requires isotope labels for carbonyl groups of the channels, which may change the original permeation process. Here, we build the terahertz (THz) trapped ion model for the selectivity filter (SF) of potassium channels KcsA based on the density functional theory (DFT) calculation of ion potentials. In this model, the zero-point energy of trapped ions and quantum tunneling effect provide the physical basis for near diffusion limited permeation rates of ions and explain the high driving electric field in MD simulations. Quantitative calculations of zero-point energy and tunneling probability show that the quantum effect assisted knock-on mechanism may help to realize the physiological functions of potassium channels. Furthermore, based on the trapped ion model, we calculated the ion decoherence timescale under the influence of protein environmental noise. We use the quantum optics method to describe the interaction between THz waves and the trapped ion. Then the novel THz spectroscopy approaches through the THz resonance fluorescence and the intense field non-resonant effect are presented theoretically. These are expected to be isotope label-free detective methods of the rapid ion permeation dynamics.


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About this article

THz trapped ion model and THz spectroscopy detection of potassium channels

Show Author's information Kaicheng Wang1, Shaomeng Wang1( ), Lixia Yang2, Zhe Wu2, Baoqing Zeng1, Yubin Gong1( )
School of Electronic Science and Engineering, University of Electronic Science and Technology of China, Chengdu 610054, China
School of Physics, University of Electronic Science and Technology of China, Chengdu 610054, China

Abstract

Advanced molecular dynamics (MD) simulation and infrared (IR) spectroscopy have been widely adopted to reveal the detailed dynamic process of high-speed selective permeability of potassium channels. Yet these MD simulations cannot avoid the choice of empirical molecular force fields and high transmembrane voltages (as driving electric fields for ions) far exceeding physiological levels. Moreover, the IR spectroscopy method usually requires isotope labels for carbonyl groups of the channels, which may change the original permeation process. Here, we build the terahertz (THz) trapped ion model for the selectivity filter (SF) of potassium channels KcsA based on the density functional theory (DFT) calculation of ion potentials. In this model, the zero-point energy of trapped ions and quantum tunneling effect provide the physical basis for near diffusion limited permeation rates of ions and explain the high driving electric field in MD simulations. Quantitative calculations of zero-point energy and tunneling probability show that the quantum effect assisted knock-on mechanism may help to realize the physiological functions of potassium channels. Furthermore, based on the trapped ion model, we calculated the ion decoherence timescale under the influence of protein environmental noise. We use the quantum optics method to describe the interaction between THz waves and the trapped ion. Then the novel THz spectroscopy approaches through the THz resonance fluorescence and the intense field non-resonant effect are presented theoretically. These are expected to be isotope label-free detective methods of the rapid ion permeation dynamics.

Keywords: density functional theory (DFT) calculation, potassium channels, trapped ions, zero-point energy, quantum tunneling effect, terahertz spectrum

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Publication history
Copyright
Acknowledgements

Publication history

Received: 23 August 2021
Revised: 18 October 2021
Accepted: 27 October 2021
Published: 17 November 2021
Issue date: April 2022

Copyright

© Tsinghua University Press and Springer-Verlag GmbH Germany, part of Springer Nature 2021

Acknowledgements

Acknowledgements

We are thankful to Jingchao Tang, Lianghao Guo, and Jialu Ma in the research group for critical comments. We also thank Haibo Jiang for the discussion about ion channels.

This work was supported by the National Natural Science Foundation of China (Nos. 61921002 and 61988102).

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