The Computational Calculation and Molecular Docking of Aeroplysinin-1 As Antibacterial

Aeroplysinin-1 is naturally found from marine sponges as an anti-bacterial compound. Computational calculation and molecular docking were performed for aeroplysinin. Aeroplysinin as an inhibitor has optimized in the gas phase using DFT with 6-31G(d) functional. The structure from geometry optimization of aeroplysinin-1is, not in one plane. The interaction of aeroplysinin-1 with two different DNA gyrase from E. Coli and S. Aureus. In this research,aeroplysinin-1 can inhibit the protein with the free binding energy of about -5.7 kcal/mol and -6.35 kcal/mol, respectively, for E. Coli and S. Aureus. The dominant molecular interaction is the hydrogen bond.

Radar Cross Section Analysis of Unmanned Combat Aerial Vehicle (UCAV) using FEKO Software

Radar technology development encourages each country to develop military aircraft with small Radar Cross Section (RCS) size to bring out stealth behaviour, so that it is not easily detected by the enemy. In designing an airplane, computational methods become one of the best solutions in simulating the behaviour of an aircraft geometry when illuminated by electromagnetic waves. On this study, a calculation simulation of the RCS value was performed using FEKO (FElding bei Körn mit beliebiger Oberfläche) EM Simulation software for unmanned combat aerial vehicles (UCAV). Simulations are carried out in various conditions to find out factors affecting RCS value. These factors were analysed by varying radar frequency, material coating the plane, and methods of computational calculation. The results show that the greater the frequency, the greater the computational resources required as on higher number of mesh, more time needed to run the simulation, and required memory. However, the frequency is not directly proportional to the RCS value of the object. Methods of Momentum (MoM) and Multilevel Fast Multipole Method (MLFMM) perform computation calculations that are more detailed and more accurate comparedto Physical Optic (PO) full-ray tracing

Electrocatalytic and structural properties and computational calculation of PAN-EC-PC-TPAI-I2 gel polymer electrolytes for dye sensitized solar cell application

In this study, gel polymer electrolytes (GPEs) were prepared using polyacrylonitrile (PAN) polymer, ethylene carbonate (EC), propylene carbonate (PC) plasticizers and different compositions of tetrapropylammonium iodide (TPAI) salt.

Computational Study of Damage Profiles and Energy Loss of Gallium Ion in Germanium Substrate

Computational calculation of energy loss and study of damage profiles during ionic implantation by gallium ions on germanium had been carried out. The required energies for doping of gallium ion on germanium, in order to obtain maximum damage at 600 Å, were calculated using SRIM; Stopping and Range of Ions in Matter. The ions when implanted independently on germanium causes the production of germanium recoils, vacancy-interstitial pairs, and phonons during the collision process. For 130 keV gallium ion, the energy used for ionization, phonon production and vacancies creation are 37.713 keV (29.01% of incident energy), 90.006 keV (64.29% of incident energy) and 8.71 keV (6.7% of incident energy) respectively. The amount of target displacement, replacement collisions and vacancies were also evaluated. Doping of gallium ions on germanium also reveals that the energy loss due to nuclear stopping was greater than electronic stopping.

The study of the numerical diffusion in computational calculation

The numerical simulation of flow process and heat transfer phenomena demands the solution of continuous differential equation and energy-conservation equations coupled with the continuity equation. The choosing of computation parameters in numerical simulation of computation domain have influence on accuracy of obtained results. The choose parameters, as mesh density, mesh type and computation procedures, for the numerical diffusion of computation domain were analysed and compared. The CFD simulation in ANSYS – Fluent was used for numerical simulation of 3D stational temperature flow of the computation domain.

Study of damage profiles and energy calculation of arsenic ions during ion implantation on Germanium

Computational calculation of energy loss and damage profiles when implanted by arsenic ions on amorphous germanium during ion implantation had been carried out. The required energies for doping of arsenic ion on germanium, in order to obtain maximum damage at 600 Å, were calculated using SRIM. These ions when implanted on germanium causes the production of germanium recoils, vacancy-interstitial pairs, and phonons during the collision process. For 140 keV arsenic ion, the energy consumption for ionization, phonon production and vacancies creation are 39.634 keV (28.31% of incident energy), 90.888 keV (64.92% of incident energy) and 9.478 keV (6.77% of incident energy), respectively. The amount of target displacement, replacement collisions and vacancies were also evaluated. Doping of arsenic ions on germanium also revealed that the energy loss due to nuclear stopping was greater than electronic stopping. Significantly, surface hardness and electrical conductivity on germanium cannot be improved with calculated energies. BIBECHANA 17 (2020) 96-103