This study presents an alternative of the Electronegativity Equalization Method (EEM), where the usual Coulomb kernel has been transformed into a smooth function. The new framework, as the classical EEM, permits fast calculations of atomic charges in a given molecule for a small computational cost. The original EEM procedure needs to previously calibrate the different implied atomic hardness an...

The negative energy of the hydrogen atom ensuing from Bohr's theory has been widely accepted for over a century. However, the present author considered it strange and came to the conclusion about ten years ago that it is in fact positive and is the electromagnetic energy of a condenser with unit charges of opposite sign at a distance of Bohr radius. This resulted in the finding that the latter ...

Using molecular mechanics force field partial atomic charges, we show the nonuniqueness of the parametrization of continuum electrostatics models with respect to solute atomic radii and interior dielectric constant based on hydration (vacuum-to-water transfer) free energy data available for small molecules. Moreover, parameter sets that are optimal and equivalent for hydration free energy calcu...

An overview is provided on the development and status of potential energy functions that are used in atomic-level statistical mechanics and molecular dynamics simulations of water and of organic and biomolecular systems. Some topics that are considered are the form of force fields, their parameterization and performance, simulations of organic liquids, computation of free energies of hydration,...

in this research, the magnetite nanoparticles (fe304) were prepared by coprecipitation of fe- andginger is a well known spice and flavoring agent which has also been used in traditional medicine inmany countries. ginger contains essential oils including gingerol and zingiberene. it also containspungent principles such as zingerone, and shogaol. in the paper six theoretical methods were used toc...

The success of semiconductor technology is largely ascribed to controlled impacts of strains and defects on the two-dimensional interfacial charges. Interfacial charges also appear in oxide heterojunctions such as LaAlO3/SrTiO3 and (Nd0.35Sr0.65)MnO3/SrTiO3. How the localized strain field of one-dimensional misfit dislocations, defects resulting from the intrinsic misfit strains, would affect t...

Predicting nucleic acid‐binding motif and binding site given a protein sequence is important for understanding gene regulation, DNA repair and chromatin structure. The task of analyzing the protein–RNA binding structures manually becomes increasingly difficult as the complexity and number of protein–RNA binding structures increase. Statistical analysis of atomic ...

Negative charges in the glycocalyx of red blood cells (RBC) and vascular endothelial cells (EC) facilitate frictionless blood flow through blood vessels. Na(+) selectively shields these charges controlling surface electronegativity. The question was addressed whether the ambient Na(+) concentration controls RBC-EC interaction. Using atomic force microscopy (AFM) adhesion forces between RBC and ...

It is well known that gravitational quantities are in many ways similar to electromagnetic quantities. The masses create a field this electric charges. A static field, like an electrostatic characterized by potential and intensity. Vortex rotational movements of often quite justifiably compared with magnetic field. According existing concepts, there four types different fundamental physical int...