ArticleJournal of molecular modeling2013
Molecular dynamics study of Na⁺ transportation in a cyclic peptide nanotube and its influences on water behaviors in the tube.
Article in Journal of molecular modeling, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Applications of cyclic peptide nanotubes (cPNTs).Journal of food and drug analysis · 2019Review
- Different transport behaviors of NH4 (+) and NH3 in transmembrane cyclic peptide nanotubes.Journal of molecular modeling · 2016Article
- Transport properties of simple organic molecules in a transmembrane cyclic peptide nanotube.Journal of molecular modeling · 2016Article
- Molecular dynamics studies on the influences of a gradient electric field on the water chain in a peptide nanotube.Journal of molecular modeling · 2014Article
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Authors and funding
5 authors.
Funding
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Abstract
The dynamics of Na(+) transportation in a transmembrane cyclic peptide nanotube of 8 × (WL)4/POPE has been simulated. The curve of PMF (potential of mean force) for Na(+) moving through the tube, based on ABF (adaptive biasing force) method, indicates that Na(+) possesses lower free energy in an α-plane region than in a mid-plane one. It was found that Na(+) would desorb one or two water molecules in the first solvation shell when entering the tube and later maintain in a solvation state. The average numbers of water molecules around Na(+) are 4.50, 4.09 in the first solvation shell, and 3.10, 4.08 in the second one for Na(+) locating in an α-plane zone and a mid-plane region, respectively. However, water molecules far away from Na(+) location still nearly arrange in a form of 1-2-1-2 file. The dipole orientations of water molecules in the regions of gaps 1 and 7 display "D-defects", resulted from the simultaneous electrostatic potentials generated by Na(+) and the bare carbonyls at the tube mouths. Such "D-defects" accommodate the energetically favorable water orientations thereby.
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Registered trials
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