Electrostatics plays a fundamental role in virtually all processes involving biomolecules in solution. The Poisson-Boltzmann equation constitutes one of the most fundamental approaches to treat electrostatic effects in solution. The theoretical basis of the Poisson-Boltzmann equation is reviewed and a wide range of applications is presented, including the computation of the electrostatic potent...

Electrospray was employed upstream of an electrostatic precipitator (ESP) to enhance the collection efficiency of monodisperse nanometer-sized particles. The electrospray of deionized water produced water droplets with a size range from several tens to several hundreds μm. The visible combined effect of the ESP with the electrospray was found for the collection of particles larger than about 20...

Electrostatic interactions within a lattice of freestanding rotatable head groups mounted on tripodal molecular platforms.

in this paper, the stability of a functionally graded magneto-electro-elastic (fg-mee) micro-beam under actuation of electrostatic pressure is studied. for this purpose euler-bernoulli beam theory and constitutive relations for magneto-electro-elastic (mee) materials have been used. we have supposed that material properties vary exponentially along the thickness direction of the micro-beam. gov...

fast pyrolysis is an attractive technology for biomass conversion, from which bio-oil is the preferred product with a great potential for use in industry and transport. corn wastes (cob and stover) and eucalyptus wood are widely being produced throughout the world. in this study, fast pyrolysis of these two materials were examined under the temperature of 500 °c; career gas flow rate of 660 l h...

Molecular geometries of some substituted (pyrroloamino)pyridines which possess anti-Alzheimer activity were optimized and potential-derived CHelpG point charges were computed using ab initio SCF molecular orbital approach employing the 3-21G basis set. AM1 molecular orbital calculations were performed using these optimized geometries and thus optimized Hybridization. Displacement Charges (HDC) ...

Influence of Aluminum, Gallium, Indium- Doping on the Boron-Nitride Nanotubes (BNNTs) investigated with density functional theory (DFT) and Hartreefock (HF) methods. For this purpose, the chemical shift of difference atomic nucleus was studied using the gauge included atomic orbital (GIAO) approch. In the following, structural parameter values, electrostatic potential, thermodynamic parameters,...

To bind at an enzyme's active site, a ligand must diffuse or be transported to the enzyme's surface, and, if the binding site is buried, the ligand must diffuse through the protein to reach it. Although the driving force for ligand binding is often ascribed to the hydrophobic effect, electrostatic interactions also influence the binding process of both charged and nonpolar ligands. First, elect...

Much progress has been achieved on quantitative assessment of electrostatic interactions on the all-atom level by molecular mechanics and dynamics, as well as on the macroscopic level by models of continuum solvation. Bridging of the two representations-an area of active research-is necessary for studying integrated functions of large systems of biological importance. Following perspectives of ...