Water permeation across a single-walled carbon nanotube (SWNT) under the influence of a mobile external charge has been studied with molecular dynamics simulations. This designed nanopore shows an excellent on-off gating behavior by a single external charge (of value ؉1.0e): it is both sensitive to the available charge signal when it is close (less than a critical distance of 0.85 Å or about half the size of a water molecule) and effectively resistant to charge noise, i.e., the effect on the flow and net flux across the channel is found to be negligible when the charge is >0.85 Å away from the wall of the nanopore. This critical distance can be estimated from the interaction balance for the water molecule in the SWNT closest to the imposed charge with its neighboring water molecules and with the charge. The flow and net flux decay exponentially with respect to the difference between these two interaction energies when the charge gets closer to the wall of the SWNT and reaches a very small value once the charge crosses the wall, suggesting a dominating effect on the permeation properties from local water molecules near the external charge. These findings might have biological implications because membrane water channels share a similar single-file water chain inside these nanoscale channels.carbon nanotube ͉ molecular switch ͉ nanogate T he transportation of water molecules across nanometer water channels in membranes plays a key role in biological activities (1-8). It has been recognized that the existence of the charged residues in these water channels greatly reduces the permeation of protons across the channel but maintains quite stable water flows (4, 5, 9, 10). Moreover, because charges are indispensable in both membrane proteins and physiological solutions inside and outside the cells, it is also important to understand how external charges influence the water permeation.By using molecular dynamics simulations, the importance of the charged residues in channel proteins such as aquaporin (AQP) and Glpf on the behavior of water molecules inside the channel has been studied recently (9-11). It has been found that the charged groups in the conserved NPA and ar/R regions that dominate the energetics of water permeation in these regions can interrupt the hydrogen bond along the water chain and generate the electrostatic field to exclude proton transfer (9-13). Furthermore, very recently, the electrostatic environment of the water channel has been found to be able to regulate water permeability, using mutational analysis (14).However, the complex structure of biological channels and protein-water interactions often make further investigations of the mechanism of biological water channels very complicated. It has been well recognized that simple nanochannels can be used as model systems to exploit some of the primary behavior of the biological water channels. In 2001, Hummer et al. proposed that single-walled carbon nanotubes (SWNTs) can be designed as molecular channels for water (15)(16)(17)(18). They showed tha...
Understanding and controlling the transport of water across nanochannels is of great importance for designing novel molecular devices, machines and sensors and has wide applications, including the desalination of seawater. Nanopumps driven by electric or magnetic fields can transport ions and magnetic quanta, but water is charge-neutral and has no magnetic moment. On the basis of molecular dynamics simulations, we propose a design for a molecular water pump. The design uses a combination of charges positioned adjacent to a nanopore and is inspired by the structure of channels in the cellular membrane that conduct water in and out of the cell (aquaporins). The remarkable pumping ability is attributed to the charge dipole-induced ordering of water confined in the nanochannels, where water can be easily driven by external fields in a concerted fashion. These findings may provide possibilities for developing water transport devices that function without osmotic pressure or a hydrostatic pressure gradient.
The selective rate of specific ion transport across nanoporous material is critical to biological and nanofluidic systems. Molecular sieves for ions can be achieved by steric and electrical effects. However, the radii of Na(+) and K(+) are quite similar; they both carry a positive charge, making them difficult to separate. Biological ionic channels contain precisely arranged arrays of amino acids that can efficiently recognize and guide the passage of K(+) or Na(+) across the cell membrane. However, the design of inorganic channels with novel recognition mechanisms that control the ionic selectivity remains a challenge. We present here a design for a controllable ion-selective nanopore (molecular sieve) based on a single-walled carbon nanotube with specially arranged carbonyl oxygen atoms modified inside the nanopore, which was inspired by the structure of potassium channels in membrane spanning proteins (e.g., KcsA). Our molecular dynamics simulations show that the remarkable selectivity is attributed to the hydration structure of Na(+) or K(+) confined in the nanochannels, which can be precisely tuned by different patterns of the carbonyl oxygen atoms. The results also suggest that a confined environment plays a dominant role in the selectivity process. These studies provide a better understanding of the mechanism of ionic selectivity in the KcsA channel and possible technical applications in nanotechnology and biotechnology, including serving as a laboratory-in-nanotube for special chemical interactions and as a high-efficiency nanodevice for purification or desalination of sea and brackish water.
Estrogen is an important sex steroid hormone which serves an important role in the regulation of a number of biological functions, including regulating bone density, brain function, cholesterol mobilization, electrolyte balance, skin physiology, the cardiovascular system, the central nervous system and female reproductive organs. Estrogen exhibits various functions through binding to its specific receptors, estrogen receptor α, estrogen receptor β and G protein-coupled estrogen receptor 1. In recent years, researchers have demonstrated that estrogen and its receptors serve an important role in the gastrointestinal (GI) tract and contribute to the progression of a number of GI diseases, including gastroesophageal reflux, esophageal cancer, peptic ulcers, gastric cancer, inflammatory bowel disease, irritable bowel syndrome and colon cancer. The aim of this review is to provide an overview of estrogen and its receptors in GI disease, and highlight potential avenues for the prevention and treatment of GI diseases.
The first high-confinement mode (H-mode) with type-III edge localized modes at an H factor of H IPB98(y,2) ∼ 1 has been obtained with about 1 MW lower hybrid wave power on the EAST superconducting tokamak. The first H-mode plasma appeared after wall conditioning by lithium (Li) evaporation before plasma breakdown and the real-time injection of fine Li powder into the plasma edge. The threshold power for H-mode access follows the international tokamak scaling even in the low density range and a threshold in density has been identified. With increasing accumulation of deposited Li the H-mode duration was gradually extended up to 3.6 s corresponding to ∼30 confinement times, limited only by currently attainable durations of the plasma current flat top. Finally, it was observed that neutral density near the lower X-point was progressively reduced by a factor of 4 with increasing Li accumulation, which is considered the main mechanism for the H-mode power threshold reduction by the Li wall coatings.
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