Design of artificial biomimetic channels with Na^(+)permeation rate and selectivity potentially outperforming the natural sodium channel  

作　　者：Zhi Zhu Yan Zhao Chao Chang Shaojian Yan Tingyu Sun Shiyu Gu Yangmei Li Dengsong Zhang Chunlei Wang Xiao Cheng Zeng 

机构地区：[1]School of Optical-Electrical and Computer Engineering,University of Shanghai for Science and Technology,Shanghai 200093,China [2]Innovation Laboratory of Terahertz Biophysics,National Innovation Institute of Defense Technology,Beijing 100071,China [3]School of Physics,Peking University,Beijing 100871,China [4]International Joint Laboratory of Catalytic Chemistry,College of Sciences,Shanghai University,Shanghai 200444,China [5]Department of Materials Science and Engineering,City University of Hong Kong,Hong Kong 999077,China

出　　处：《Nano Research》2024年第9期8638-8646,共9页纳米研究（英文版）

基　　金：supported by the National Natural Science Foundation of China(Nos.12374214,12022508,12074394,T2241002,12204547,and 12225511);National Key Research and Development Program of China(No.2021YFA1200404);National Defense Technology Innovation Special Zone and sponsored by Shanghai Rising-Star Program(No.23QA1404200);support by Hong Kong Global STEM Professorship Scheme and and a GRF grant(11204123)from the Research Grants Council of Hong Kong.

摘　　要：Artificial ion channels that enable high-efficiency ion transport have important implications in nanofluidics and biomedical applications such as drug delivery.Herein,we show a simulation-based chemical design of a biomimetic sodium channel that possesses permeation rate and selectivity potentially higher than those of the state-of-the-art natural vertebrate voltage-gated sodium channels.Importantly,our theoretical findings have undergone empirical testing,aligning well with the Arrhenius law as derived from a diverse range of experimental results.The high-efficiency ion transport is achieved by anchoring the carboxylate functional groups within the channel filter.A key chemical guiding principle underlying the ion channel design is that the free-energy barrier for the Na^(+)passage across the channel should be comparable to typical thermal energy at room temperature.With the implementation of the chemical design,we found that the relatively low free-energy barrier can be attributed to the compensation effect of the carboxylate groups to the partially lost oxygen shell of the ion within the ion channel,as well as to the consonant vibration of the ions inside and outside the channel.This mechanistic understanding brings new insight,at the molecular level,into the high-efficiency ion transport across the designed membrane channels.The proof of principle achieved from the simulations will stimulate future experimental confirmation and potential applications of the high-performance artificial channels in nanofluidics and in bioinspired iontronics.

关 键 词：sodium channels anchoring carboxylate functional groups molecular dynamics simulations low free-energy barrier for ion passage thermal kinetic energy 

分 类 号：TB383[一般工业技术—材料科学与工程]