Comparative analysis of electrostatic potential distribution for "early" T4 phage promoters was undertaken, along with calculation of topography of electrostatic potential around the native and ADP-ribosylated C-terminal domain of RNA polymerase alpha-subunit. The data obtained indicate that there is specific difference in the patterns of electrostatic potential distribution in far upstream reg...

In present study, the density functional theory (DFT-B3LYP) method with SVP basis set was used for optimizing and studying the electronic structural properties of cis and trans isomers of bis-(5-nitro-2H-tetrazolato-N2) tetraammine cobalt (III) perchlorate (BNCP) as powerful explosives at 298.15 K temperature and 1 atmosphere pressure. And also, Natural Bond Orbital (NBO) population analysis an...

The problem of electrostatic potential distribution in superconductors is studied based on the microscopic theory of superconductors. Local chemical potential of the superconductor is introduced, and an approximation is made to BG theory, which is similar to the Thomas-Fermi (TF) method used in quantum mechanics. The electrostatic potential and charge distribution around an isolated vortex in t...

A procedure to derive the electrostatic potential (ESP) for dynamic charge densities obtained from structure models or maximum-entropy densities is introduced. The ESP essentially is obtained by inverse Fourier transform of the dynamic structure factors of the total charge density corresponding to the independent atom model, the multipole model or maximum-entropy densities, employing dedicated ...

Pulsed energization of electrostatic precipitator (ESP) may represent one of the most promising solutions to comply with strict environmental regulation in case of high resistivity dust. Performs a parametric cost comparison between conventional and pulsed ESP with reference to four main industrial areas: electric power generation, cement manufacturing, iron and steel production, glass industry...

Electrostatic potential as well as the local volume charge density are computed for a macromolecule by solving the Poisson-Boltzmann equation (PBE) using the finite element method (FEM). As a verification, our numerical results for a one dimensional PBE, which corresponds to an infinite-length macromolecule, are compared with the existing analytical solution and good agreement is found. As a ma...

ESPSim is an open source JAVA program that enables the comparisons of protein electrostatic potential maps via the computation of an electrostatic similarity measure. This program has been utilized to demonstrate a high degree of electrostatic similarity among the potential maps of lysozyme proteins, suggesting that protein electrostatic states are conserved within lysozyme proteins. ESPSim is ...