Preventing the amyloid-beta peptides accumulation on the cell membrane by applying GHz electric fields: A molecular dynamic simulation.

Alzheimer's disease is associated with accumulating different amyloid peptides on the nerve cell membranes. The non-thermal effects of the GHz electric fields in this topic have yet to be well recognized. Hence, in this study, the impacts of 1 and 5 GHz electric fields on the amyloid peptide proteins accumulation on the cell membrane have been investigated, utilizing molecular dynamics (MD) simulation. The obtained results indicated that this range of electric fields did not significantly affect the peptide structure. Moreover, it was found that the peptide penetration into the membrane was increased as the field frequency was increased when the system was exposed to a 20 mv/nm oscillating electric field. In addition, it was observed that the protein-membrane interaction is reduced significantly in the presence of the 70 mv/nm electric field. The molecular level results reported in this study could be helpful in better understanding Alzheimer's disease.

Influences of electric fields on the operation of Aqy1 aquaporin channels: a molecular dynamics study.

The dynamics of water molecules inside an Aquaporin channel, embedded within a stochastically fluctuating membrane, was modeled by means of the application of the molecular dynamics (MD) simulation method. We considered the effect of the existence and nonexistence of an external electric field, either constant or oscillating, on the stability of the channel. It was observed that the permeation of water molecules through the channel was increased when the channel was exposed to a constant electric field of strength -0.2 mV nm-1. Moreover, oscillating electric fields of 5 and 10 GHz frequencies, which is the range of field frequency generally present in our daily life, were applied to the channel, showing not significant effects on the stability of the channel and its important parts. In addition, we investigated the influence of the application of electric fields on the water molecule ordinations in the channels, and the results showed that the water molecule orientations were changed in response to the applied field.

Water distillation modeling by disjoint CNT-based channels under the influence of external electric fields.

Using molecular dynamics method, the ion rejection and water flow inside flexible disjoint carbon-based channels were examined in the presence of electric fields. The effects of the carbon nanotube diameters and field magnitude on the nano-channel efficiency were investigated. It was observed that water flow through the filter was modified by increasing the radius of nanotubes, while the salt rejection was reduced. The particles' behaviors inside the channel were described in view of Van der Waals interactions between the water molecules, ions, and carbon atoms. Furthermore, the results indicated that the ion rejection and water flow were increased under the application of proper magnitude of electric fields. Graphical abstract Using MD simulation method, a disjoint CNT-based filter was designed to produce freshwater from a NaCl solution by the aid of external electric field. It was observed that the filter operation was significantly affected by channel structural parameters and amount of applied electric fields.

Modeling water purification by an aquaporin-inspired graphene-based nano-channel.

Understanding the mechanism of water and particle transport through thin-film membranes is essential to improve the water permeability and the salt rejection rate of the purification progress. In this research, mimicking from the structure and operation of the aquaporin channel, graphene-based nano-channels were designed to be used as a water filter. The effects of variation of the channel's main elements, such as the width of the bottleneck and charges attached to the channel on its efficiency, were investigated via molecular dynamics simulations. We observe that the water flow through the channel decreases by increasing the charge, while the ion rejection rate of the channel is enhanced. Moreover, we find that the geometry and shape of the bottleneck part of the channel can affect the channel water flow and its selectivity. Finally, the pressure and the flow velocity in the channel were considered by using finite element models, and the results indicate that they are high at the entrance of the channel. The outcomes of this study can be used to improve the molecular knowledge of water desalination, which might be helpful in designing more efficient membranes. Graphical abstract As the piston pushed the solution to pass through the nano-channel, positive and negative ions are remained in the first box, by sensing electric field generated from the attached charges to the bottleneck part of the channel. Atomistic structure of channel is shown in the right part of the figure and the generated electric field is shown in the left part of the figure.

Influence of electric fields on the efficiency of multilayer graphene membrane.

Multilayer graphene membranes could be considered as an efficient membrane in water desalination processes based on the reverse osmosis (RO) method. In this study, we designed multilayer graphene channels using the molecular dynamics (MD) simulation approach. The effects of different parameters, such as channel width and length, and the pressure on the operation of the designed channels were examined, in the absence and presence of electric fields with various amplitudes and directions. The results indicated that the ion separation and water flow through the channels were modified under the application of the electric fields. Additionally, it has been shown that salt rejection and water flow could be controlled by the channel's structural parameters mentioned above. The obtained results of this study at the molecular level can improve the knowledge of designing membranes for water purification processes. Graphical abstract Using MD method a multilayer graphene membrane was designed to separate Na+ and Cl- ions from a NaCl solution by the aid of external electric field, which can significantly effect the membrane operation.

Deformation of water nano-droplets on graphene under the influence of constant and alternative electric fields.

The dynamics of a water nano-droplet on a flexible graphene sheet, in the presence of constant and alternative electric fields with various amplitudes and frequencies, was considered using a molecular dynamics method. It was found that because the water molecules respond to electric field, the nano-droplet elongates in the field direction for a field amplitude larger than 0.08 V Å-1, which is stronger than the predicted value from the Young-Laplace equation. This difference can be described by considering the van der Waals attractions between the droplet molecules and the substrate, which can be calculated by modifying the Young-Laplace equation. Furthermore, under the influence of an alternating field over the GHz frequency range, it was shown that the droplet shape will not change above a threshold frequency, which depends on the relaxation time of the water dipole.

Multi scale modeling of 2450MHz electric field effects on microtubule mechanical properties.

Microtubule (MT) rigidity and response to 2450MHz electric fields were investigated, via multi scale modeling approach. For this purpose, six systems were designed and simulated to consider all types of feasible interactions between α and ß monomers in MT, by using all atom molecular dynamics method. Subsequently, coarse grain modeling was used to design different lengths of MT. Investigation of effects of external 2450MHz electric field on MT showed MT less rigidity in the presence of such field, which may perturb its functions. Moreover, an additional computational setup was designed to study effects of 2450MHz field on MT response to AFM tip. It was found, more tip velocity led to MT faster transformation and less time was required to change MT elastic response to plastic one, applying constant radius. Moreover it was observed smaller tip caused to increase required time to change MT elastic response to plastic one, considering constant velocity. Furthermore, exposing MT to 2450MHz field led to no significant changes in MT response to AFM tip, but quick change in MT elastic response to plastic one.

Influence of GHz electric fields on the mechanical properties of a microtubule.

The effects of external GHz electric fields on the mechanical properties of a microtubule (MT) have been modeled through the application of a molecular dynamics simulation method. To explore the properties of the MT, two different systems each consisting of a pair of dimers were exposed to an 0.03 V/nm electric field with a frequency ranging between 1 to 10 GHz. It was found that the Young's modulus of each system, which is related to the flexibility of the MT, was lower at some frequencies and higher at others in comparison with normal biological conditions. Hence, the application of such an electric field with a frequency in this range may affect MT function, which could have positive or negative effects on cell health. Positive effects include its potential use in cancer treatment, where the application of such a field could lead to a decrease in MT rigidity, similar to the effect of Taxol on MTs. Negative effects include unwanted changes to the mechanical properties of MTs (e.g., disturbing the cell division process and in turn increasing the risk of cancer) upon the application of such a field.

External electric field effects on the mechanical properties of the αß-tubulin dimer of microtubules: a molecular dynamics study.

The mechanical properties of the αß-tubulin dimer of microtubules was modeled by using the molecular dynamics (MD) simulation method. The effect on the mechanical properties of the dimer of the existence and nonexistence of an applied electric field, either constant or periodic, was studied. Since there are charged or polar groups in the dimer structure, the electric field can interact with the dimer. The elastic constant and Young's modulus of the dimer were decreased when the dimer was exposed to a constant electric field of 0.03 V/nm. Furthermore, applying an oscillating electric field in the 1 GHz range to the dimer increased the elastic constant and Young's modulus of the dimer. These parameters were related to dimer rigidity and, consequently, in this frequency range, the application of electric fields may affect the function of microtubules.

A rotary nano ion pump: a molecular dynamics study.

The dynamics of a rotary nano ion pump, inspired by the F (0) part of the F(0)F(1)-ATP synthase biomolecular motor, were investigated. This nanopump is composed of a rotor, which is constructed of two carbon nanotubes with benzene rings, and a stator, which is made of six graphene sheets. The molecular dynamics (MD) method was used to simulate the dynamics of the ion nanopump. When the rotor of the nanopump rotates mechanically, an ion gradient will be generated between the two sides of the nanopump. It is shown that the ion gradient generated by the nanopump is dependant on parameters such as the rotary frequency of the rotor, temperature and the amounts and locations of the positive and negative charges of the stator part of the nanopump. Also, an electrical potential difference is generated between the two sides of the pump as a result of its operation.

Modelling the influence of thermal effects induced by radio frequency electric field on the dynamics of the ATPase nano-biomolecular motors.

We model the dynamics of the F(0) component of the F(0)F(1)-ATPase mitochondrion-based nano-motor operating in a stochastically-fluctuating medium that represents the intracellular environment. The stochastic dynamics are modeled via Langevin equation of motion wherein fluctuations are treated as white noise. We have investigated the influence of an applied alternating electric field on the rotary motion of the F(0) rotor in such an environment. The exposure to the field induces a temperature rise in the mitochondrion's membrane, within which the F(0) is embedded. The external field also induces an electric potential that promotes a change in the mitochondrion's transmembrane potential (TMP). Both the induced temperature and the change in TMP contribute to a change in the dynamics of the F(0). We have found that for external fields in the radio frequency (RF) range, normally present in the environment and encountered by biological systems, the contribution of the induced thermal effects, relative to that of the induced TMP, to the dynamics of the F(0) is more significant. The changes in the dynamics of the F(0) part affect the frequency of the rotary motion of the F(0)F(1)-ATPase protein motor which, in turn, affects the production rate of the ATP molecules.

Directed motion of C60 on a graphene sheet subjected to a temperature gradient.

Nonequilibrium molecular dynamics simulations are used to study the motion of a C(60) molecule on a graphene sheet subjected to a temperature gradient. The C(60) molecule is actuated and moves along the system while it just randomly dances along the perpendicular direction. Increasing the temperature gradient increases the directed velocity of C(60). It is found that the free energy decreases as the C(60) molecule moves toward the cold end. The driving mechanism based on the temperature gradient suggests the construction of nanoscale graphene-based motors.

Computational modeling of a rotary nanopump.

The dynamics of a rotary nanopump, consisting of three coaxial carbon nanotubes and a number of graphene blades, has been simulated via application of the molecular dynamics (MD) method. In this nanopump the inner nanotube, the middle carbon nanotube with together the graphene blades and the outer nanotube are used as the shaft, rotor, and sleeve of the pump, respectively. The rotary motion of the rotor is due to the mechanical rotation of the two first carbon rings of the rotor's carbon nanotube. We found that this pump flow the gas atoms between two sides of the nanopump and it can produce an atomic gradient. Also it is observed that a rotary frequency of the rotor affected on the pump performance for generating the density gradient and the maximum performance is occurred at a special frequency of the rotor. This special rotary frequency can be computed by an analytical formula, for given material and temperatures. Moreover, the results indicate that the number of the rotor's graphene blades do not have a significant effect on the pumping capacity. Our finding provides a potentially useful mechanism for gas purification process.

Computational modeling of an ion-driven nanomotor.

The dynamics of an ion-driven rotary nanomotor, mimicking the F(0) part of the ATPase biomolecular motor, in the presence, and absence, of an external electric field have been simulated via the application of the stochastic molecular dynamics (MD) method. The rotary motion of the proposed motor arises as a result of an ion gradient established between the outer and inner parts of the environment within which the motor is embedded. We show that the operation of this motor can be controlled by such parameters as the amount of the positive ions placed in the stator part of the motor, the density of the positive ions, and the strength and frequency of the applied electric field.