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Different transport behaviors of NH4 + and NH3 in transmembrane cyclic peptide nanotubes

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Abstract

Two water-filled transmembrane cyclic peptide nanotubes (CPNTs) of 8×cyclo-(WL)n=4,5/POPE were chosen to investigate the dependences of the transport properties of the positive NH4 + and neutral NH3 on the channel radius. Molecular dynamic simulations revealed that molecular charge, size, ability to form H-bonds and channel radius all significantly influence the behaviors of NH4 + and NH3 in a CPNT. Higher electrostatic interactions, more H-bonds, and water-bridges were found in the NH4 + system, resulting in NH4 + meeting higher energy barriers, while NH3 can enter, exit and permeate the channels effortlessly. This work sheds a first light on the differences between the mechanisms of NH4 + and NH3 moving in a CPNT at an atomic level.

Snapshot of the simulation system of NH4 +_octa-CPNT with an NH4 + initially positioned at one mouth of the tube, PMF profiles for single NH4 + ion and NH3 molecule moving through water-filled transmembrane CPNTs of 8×cyclo-(WL)n=4,5/POPE and sketch graphs of the possible H-bond forms of NH3 and NH4 + with the neighboring water

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (Grant No. 21173154) and the Priority Academic Program Development of Jiansu Higher Education Institutions. It was further supported by the National Basic Research Program of China (973 program, Grant No.2012CBB25803). The authors are grateful to Dr. Jian Liu and Mr. Rui Li for their insightful suggestions.

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Authors and Affiliations

  1. College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou, 215123, People’s Republic of China

    Mingming Zhang, Jianfen Fan, Jian Xu, Peipei Weng & Huifang Lin

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  1. Mingming Zhang
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  2. Jianfen Fan
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  3. Jian Xu
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Correspondence to Jianfen Fan.

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Zhang, M., Fan, J., Xu, J. et al. Different transport behaviors of NH4 + and NH3 in transmembrane cyclic peptide nanotubes. J Mol Model 22, 233 (2016). https://doi.org/10.1007/s00894-016-3081-2

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