Molecular dynamics performance for coronavirus simulation by C, N, O, and S atoms implementation dreiding force field: drug delivery atomic interaction in contact with metallic Fe, Al, and steel

Coronavirus causes some illnesses to include cold, COVID-19, MERS, and SARS. This virus can be transmitted through contact with different atomic matrix between humans. So, this atomic is essential in medical cases. In this work, we describe the atomic manner of this virus in contact with various metallic matrix such as Fe, Al, and steel with equilibrium molecular dynamic method. For this purpose, we reported physical properties such as temperature, total energy, distance and angle of structures, mutual energy, and volume variation of coronavirus. In this approach, coronavirus is precisely simulated by O, C, S, and N atoms and they are implemented dreiding force field. Our simulation shows that virus interaction with steel matrix causes the maximum removing of the virus from the surfaces. After 1 ns, the atomic distance between these two structures increases from 45 to 75 Å. Furthermore, the volume of coronavirus 14.62% increases after interaction with steel matrix. This atomic manner shows that coronavirus removes and destroyed with steel surface, and this metallic structure can be a promising material for use in medical applications

Real-time fluorescence assay for monitoring transglutaminase activity

Transglutaminases (TGs) form a family of enzymes that catalyze various posttranslational protein modifications such as crosslinking, esterification and deamidation in a Ca2+-dependent manner.(1) Their main function is the formation of covalent Nε-(γ-glutamyl)lysine bonds within or between polypeptides to stabilize protein assemblies. The activity of these enzymes is crucial for tissue homeostasis and function in a number of organ systems, and the lack of or the excessive crosslinking activity have been linked to human disease processes(1,2). Here we perform kinetic measurements using recombinant TG2 and a fluorescent peptide model substrate on a FLUOstar OPTIMA and FLUOstar Omega in a format suitable for high-throughput analysis. This assay principle can be applied to kinetic studies on closely related enzymes including TG6(3) and can be optimised by modification of the backbone peptide sequence

Molecular dynamics simulation of water-based Ferro-nanofluid flow in the microchannel and nanochannel: effects of number of layers and material of walls

Due to the increasing development of nanotechnology and its wide applications, the flow of a nanofluid in a duct is also optimal geometric construction of ducts in the fabrication and production of various ducts to increase efficiency in nanofluid behavior are essential. In this paper, by using the molecular dynamics (MD) simulation process, the effect of Fe3O4 nanoparticles on the behavior of water-based fluid is investigated. Physical parameters such as total temperature, potential energy, fluid, nanofluid density profiles, fluid velocity, nanofluid profiles, and fluid and nanofluid temperature profiles are reported. Also, the effect of the number of layers and wall material on fluid flow is investigated. Therefore, the channel wall material in the following simulations will be considered as platinum, copper, and iron. Over time, the temperature of atomic structures reaches 300 K, which indicates the temperature stability in the simulated atomic structures. The results show that by increasing the number of wall layers in nanochannels and similar microchannels, interactions between fluid particles and walls increase. As these interactions increase, the accumulation of fluid particles in the vicinity of the channel walls increases, which increases the density of the shelves adjacent to the channel walls. Also, by changing the microchannel material from copper to iron and platinum, the number of interactions between particles in the present structures increases. This increase in the number of interactions between the particles present in the microchannel wall and the base fluid causes the maximum density to be observed in the platinum microchannel

Computational study of the thermal performance of water/Fe3O4 nanofluid in an oscillating heat pipe: A molecular dynamics approach

Recently, oscillating heat pipes (OHPs) filled with nanofluid (NF) as the operating fluid has drawn researchers’ attention because of their improved thermal conductivity, and heat/mass transfer (HT/MT) characteristics. An OHP is an HT device based on a two-phase fluid flow that transfers heat between heat sources and heat sinks which is applicable in industries in terms of its highly effective thermal conductivity. According to previous research, in previous experimental and computational studies, the effect of adding metal oxide NPs into the operating fluid of an OHP was not studied. Therefore, adding Fe3O4 NPs to the operating fluid of the water flowing into an OHP with nano dimensions will be the research work ahead that can increase the efficiency of designed structures. The maximum density, velocity, temperature, and heat flux after 20 ns are examined to determine the effects of NP size and an external magnetic field (EMF). The numerical findings show that heat flux increased from 1561 to 1602 W/m2 when the NPs' size grew from 5 to 10. Therefore, the HT/MT of Fe3O4-H2O simulated NF showed enhanced thermal behavior as NP's radius increases. Furthermore, the results show that the presence of an EMF enhanced the thermal behavior of NF in the OHP. The heat flux increased from 1563 to 1586 W/m2 when the magnetic field magnitude increased from 1 to 5 T