ArticleApplied physics letters2014
Thermodynamic insight into spontaneous hydration and rapid water permeation in aquaporins.
Article in Applied physics letters, 2014. 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.
- Dipole Alignment and Layered Flow Structure in Pressure-Driven Water Transport through MoSThe journal of physical chemistry. B · 2026Article
- Fast Water Desalination with a Graphene-MoSACS applied materials & interfaces · 2024Article
- Molecular Dynamics Simulation of the Effect of Angle Variation on Water Permeability through Hourglass-Shaped Nanopores.Materials (Basel, Switzerland) · 2015Article
- Water desalination with a single-layer MoS2 nanopore.Nature communications · 2015Article
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Authors and funding
3 authors.
Funding
Abstract
We report here a detailed thermodynamic description of water molecules inside a biological water channel. Taking advantage of high-resolution molecular dynamics trajectories calculated for an aquaporin (AQP) channel, we compute the spatial translational and rotational components of water diffusion and entropy in AQP. Our results reveal that the spontaneous filling and entry of water into the pore in AQPs are driven by an entropic gain. Specifically, water molecules exhibit an elevated degree of rotational motion inside the pore, while their translational motion is slow compared with bulk. The partial charges of the lining asparagine residues at the conserved signature Asn-Pro-Ala motifs play a key role in enhancing rotational diffusion and facilitating dipole flipping of water inside the pore. The frequencies of the translational and rotational motions in the power spectra overlap indicating a strong coupling of these motions in AQPs. A shooting mechanism with diffusive behavior is observed in the extracellular region which might be a key factor in the fast conduction of water in AQPs.
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