We present a model for calculating the net and effective electrical charge of globular macromolecules and linear polyelectrolytes such as proteins and DNA, given the concentration of monovalent salt and pH in solution. The calculation is based on a numerical solution of the non-linear Poisson-Boltzmann equation using a finite element discretized continuum approach. The model simultaneously addr...

Using the Computational methods, the interaction effect  of Glutamine Amino acid on Graphene was investigated. For this purpose, the Density Functional Theory) DFT (in the ground state of 6-31G was used, and the interaction effects of Glutamine on Graphene was investigated through attachment to two different base positions. Different parameters such as energy levels, the amount of Chemical Shif...

We present a theoretical study of the positive charge transfer in stilbene-linked DNA hairpins containing only AT base pairs using a tight-binding model that includes a description of structural fluctuations. The parameters are the charge transfer integral between neighboring units and the site energies. Fluctuations in these parameters were studied by a combination of molecular dynamics simula...

We consider S0 pairing in infinite neutron matter and nuclear matter and show that in the lowest order approximation, where the pairing interaction is taken to be the bare nucleon-nucleon (NN) interaction in the S0 channel, the pairing interaction and the energy gap can be determined directly from the S0 phase shifts. This is due to the almost separable character of the nucleonnucleon interacti...

To better understand protein-solvent interaction we have analyzed a variety of physical and geometrical properties of the solvent-excluded surfaces (SESs) over a large set of soluble proteins with crystal structures. We discover that all have net negative surface charges and permanent electric dipoles. Moreover both SES area and surface charge as well as several physical and geometrical propert...

Structural, magnetic, and transport properties of (La1−xNdx )0.75Na0.25MnO3 (0 x 1) are studied. The system exhibits a rhombohedrally distorted perovskite structure for x 0.2 and it convert to an orthorhombic structure for x 0.4. Re-entrant ferromagnetic type charge ordering transitions are observed in the narrow bandwidth samples (x 0.6), while charge ordering transition is not observed for th...