In this work, by using density functional theory, the adsorption of Nitramide (NH2NO2) molecule on the surface of pristine, B, As and B&As doped (4,4) armchair aluminum nitride nanotube (AlNNTs) is investigated. From optimized structures the adsorption energy, deformation energy, natural bond orbital (NBO), atom in molecule (AIM), quantum parameters, reduced density gradient (RDG) and molecular...

In recent years, dielectrophoresis based microfluidics systems have been used to manipulate colloids, inert particles, and biological microparticles, such as red blood cells, white blood cells, platelets, cancer cells, bacteria, yeast, micro‌organisms, proteins, DNA, etc. In the current study the governing electric potential equations have been solved in the presence of cell for the purpose of ...

In this research, the effects of B, O and B&O−doped on the SO2 gas adsorption on the surface of the (4, 4) armchair AlNNTs are investigated by using DFT method. From optimized structures the geometrical and electrical properties, adsorption energy, gap energy, global hardness, electrical potential, HOMO−LUMO orbitals, density of states (DOS) plots, electrostatic potential (ESP) plots and NMR pa...

The Poisson-Boltzmann theory has become widely accepted in modeling electrostatic solvation interactions in biomolecular calculations. However the standard practice of atomic point charges in molecular mechanics force fields introduces singularity into the Poisson-Boltzmann equation. The finite-difference/finite-volume discretization approach to the Poisson-Boltzmann equation alleviates the num...

Many signaling events require the binding of cytoplasmic proteins to cell membranes by recognition of specific charged lipids, such as phosphoinositol-phosphates. As a model for a protein-membrane binding site, we consider one charged phosphoinositol phosphate (PtdIns(3)P) embedded in a phosphatidylcholine bilayer. As the protein-membrane binding is driven by electrostatic interactions, continu...