Prediction of Glass Transition Temperature of Polymers Using Simple Machine Learning.

Polymer materials have garnered significant attention due to their exceptional mechanical properties and diverse industrial applications. Understanding the glass transition temperature () of polymers is critical to prevent operational failures at specific temperatures. Traditional methods for measuring , such as differential scanning calorimetry (DSC) and dynamic mechanical analysis, while accurate, are often time-consuming, costly, and susceptible to inaccuracies due to random and uncertain factors.

Molecular Dynamics Simulation of Ligands from (Binahong) to the Main Protease ( ) of SARS-CoV-2.

COVID-19 in Indonesia is considered to be entering the endemic phase, and the population is expected to live side by side with the SARS-CoV 2 viruses and their variants. In this study, procyanidin, oleic acid, methyl linoleic acid, and vitexin, four compounds from binahong leaves-tropical/subtropical plant, were examined for their interactions with the major protease (Mpro) of the SARS-CoV 2 virus. Molecular dynamics simulation shows that procyanidin and vitexin have the best docking scores of -9.

Molecular Docking and Molecular Dynamics Simulation of Fisetin, Galangin, Hesperetin, Hesperidin, Myricetin, and Naringenin against Polymerase of Dengue Virus.

Dengue fever is a disease spread by the DENV virus through mosquitoes. This disease is dangerous because there is no specific drug, vaccine, or antiviral against the DENV virus, insisting on drug discovery for dengue fever. RNA-dependent RNA polymerase (RdRp) enzyme in DENV can be a drug target because it has an important role in the virus replication process.

Simple molecular dynamics simulation of hydrogen adsorption on ZSM 5, graphite nanofiber, graphene oxide framework, and reduced graphene oxide.

The search for the most efficient materials that can store hydrogen has been challenged by various impediments in experimental studies, such as cost and complexity. Simulation study offers an easy method to overcome this challenge, but primarily requires powerful computing resources. In this paper, a simple MD simulation using a Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) was developed to calculate the hydrogen uptake in ZSM5, Graphite Nanofiber, Graphene Oxide Framework, and reduced Graphene Oxide.

Molecular docking and dynamics studies on propolis sulabiroin-A as a potential inhibitor of SARS-CoV-2.

Molecular docking and dynamics simulations were conducted to investigate the antiviral activity of Propolis Sulabiroin-A to inhibit the SARS-CoV-2 virus with quercetin, hesperidin, and remdesivir as control ligands. The parameters calculated were docking score and binding energy/molecular mechanics-generalized born surface area (MMGBSA), root mean square displacement (RMSD), and root mean square fluctuation (RMSF). Docking and MMGBSA scores showed that all the ligands demonstrate an excellent candidate as an inhibitor, and the order of both scores is hesperidin, remdesivir, quercetin, and sulabiroin-A.

Electric-field-induced flow-aligning state in a nematic liquid crystal.

The response of shear stress to a weak ac electric field as a probe is measured in a nematic liquid crystal under shear flow and dc electric fields. Two states with different responses are clearly observed when the dc electric field is changed at a constant shear rate: the flow aligning and non-flow aligning states. The director lies in the shear plane in the flow aligning state and out of the plane in the non-flow aligning state.

Nonequilibrium steady-state response of a nematic liquid crystal under simple shear flow and electric fields.

The effect of a dc electric field on the response of a nematic liquid crystal under shear flow has been investigated by measuring the shear stress response to an ac electric field used as a probe. It was found that both the first- and second-order responses do not vanish at high frequencies, but have constant nonzero values. The experimental results are in good agreement with calculations based on the Ericksen-Leslie theory.

Dynamical properties of nematic liquid crystals subjected to shear flow and magnetic fields: tumbling instability and nonequilibrium fluctuations.

We investigate the dynamical properties of monodomain nematic liquid crystals under shear flow and magnetic fields on the basis of the Ericksen-Leslie theory. Stable and unstable states appear depending on the magnetic field and the shear rate. The trajectory of the unstable state shows tumbling motion.