Traditionally water-ethylene glycol mixture based nanofluids are used in cold regions as a coolant in the car radiators. In the present study, the rheological properties of water-ethylene glycol based graphene oxide nanofluid are studied using Non-Equilibrium Molecular Dynamics (NEMD) method at different temperatures, volume concentrations, and shear rates. NEMD simulations are perfor...

The viscosities of alkanes (propane, isobutane, nonane), alcohols (ethanol, propanol, isopropanol, 2-butanol) and isopropanol + nonane mixtures were calculated using non-equilibrium and equilibrium molecular dynamics (NEMD and EMD) simulation methods. The nonane, isopropanol and nonane + isopropanol mixture simulations were performed in response to the First Industrial Simulation Challenge. Int...

to investigate the interaction and adsorption of drug and carbon nanotube on human serum albumin, three anti-cancer drugs ([pd(phen)(r-gly)]no3, r = methyl, propyl and amyl) with different hydrophobic tails and anticancer activities were selected. these drugs have better anti-tumor activity and less side effects than that known cis-platinum drug. human serum albumin is also important for drug d...

We propose an efficient Monte Carlo algorithm for the off-lattice simulation of dense hard sphere polymer melts using cluster moves, called event chains, which allow for a rejection-free treatment of the excluded volume. Event chains also allow for an efficient preparation of initial configurations in polymer melts. We parallelize the event chain Monte Carlo algorithm to further increase simula...

Molecular dynamics (MD) simulation has remained the most indispensable tool in studying equilibrium/non-equilibrium conformational dynamics since its advent 30 years ago. With advances in spectroscopy accompanying solved biocomplexes in growing sizes, sampling their dynamics that occur at biologically interesting spatial/temporal scales becomes computationally intractable; this motivated the us...

ABSTRACT: Quantitative structure-activity relationship (QSAR) study on the piperidone-grafted mono- and bis-spirooxindole-hexahydropyrrolizines as potent butyrylcholinestrase (BuChE) inhibitors were carried out using statistical methods, molecular dynamics and molecular docking simulation. QSAR methodologies, including classification and regression tree (CART), multiple linear regression (MLR),...

Development of computer technology in chemistry, bring many application of chemistry. Not only the application to visualize the structure of molecule but also to molecular dynamics simulation. One of them is Gromacs. Gromacs is an example of molecular dynamics application developed by Groningen University. This application is a non-commercial and able to work in the operating system Linux. The ...

We have performed experimental measurements and computer simulations of the equilibrium structure and folding of a 21-residue alpha-helical heteropeptide. Far ultraviolet circular dichroism spectroscopy is used to identify the presence of helical structure and to measure the thermal unfolding curve. The observed melting temperature is 296 K, with a folding enthalpy of -11.6 kcal/mol and entropy...

human serum albumin (hsa) is the most abundant protein in the blood plasma. drug binding to hsa is crucial to study the absorption, distribution, metabolism, efficiency and bioavailability of drug molecules. in this study, isothermal titration calorimetry and molecular dynamics simulation of hsa and its complex with indometacin (im) were performed to investigate thermodynamics parameters and th...