tio 2 nanoparticles (nps) might be considered as the most important photosensitizer due to high photocatalytic and sonocatalytic efficiency, low toxicity, excellent biocompatibility, low cost and high chemical stability. tio 2 -nps normally tend to aggregate in physiological medium and which results to decreased cell viability and inducing expression of stress-related genes. thus dispersion and...

The activity of 12 human and guinea pig histamine H1-receptor agonists are investigated computationally. The mapped electrostatic potentials on the molecular surfaces of each of the structures are analyzed at HF/3-21G level of theory to identify any common features that possibly relate to their subsequent agonistic activities. Statistically derived quantities including potential’s minima VS,min...

Human immunodeficiency virus type 2 (HIV-2) and simian immunodeficiency virus isolated from a macaque monkey (SIVmac) are assumed to have originated from simian immunodeficiency virus isolated from sooty mangabey (SIVsm). Despite their close similarity in genome structure, HIV-2 and SIVmac show different sensitivities to TRIM5α, a host restriction factor against retroviruses. The replication of...

inhibitory effect of three benzothiazole derivatives (1, 3-benzothiazol-2-amine (bta), 6-methyl-1, 3-benzothiazol-2-amine (mbta) and 2-amino-1, 3-benzothiazole-6-thiol (tbta)) on corrosion of carbon steel has been studied using density functional theory (dft) method in gas and aqueous phases. quantum chemical parameters such as ehomo (highest occupied molecular orbital energy), elumo (lowest un...

The molecular electrostatic potential inside the potassium channel protein from Streptomyces liVidans has been investigated using linear scaling semiempirical quantum chemical method, for a variety of geometries, with and without solvating water molecules. The results are compared with those given by a number of popular molecular mechanics force-fields. The difference between the quantum and mo...

PBEQ-Solver provides a web-based graphical user interface to read biomolecular structures, solve the Poisson-Boltzmann (PB) equations and interactively visualize the electrostatic potential. PBEQ-Solver calculates (i) electrostatic potential and solvation free energy, (ii) protein-protein (DNA or RNA) electrostatic interaction energy and (iii) pKa of a selected titratable residue. All the calcu...

A new method is presented to quantitatively estimate and graphically display the propensity of nonpolar groups to bind at the surface of proteins. It is based on the calculation of the binding energy, i.e., van der Waals interaction plus protein electrostatic desolvation, of a nonpolar probe sphere rolled over the protein surface, and on the color coding of this quantity on a smooth molecular s...

The three dimensional reference interaction site model integral equation theory (3D­RISM) combined with the ab initio molecular orbital method (3D­RISM­ SCF) is applied to a solvated macro molecular system. The solvation structure around a solute molecule is obtained from the 3D­RISM integral equation under the electrostatic potential of the solute molecule, calculated by the ab initio molecula...

Electrospinning is a simple and versatile technique that relies on the electrostatic repulsion between surface charges to continuously draw nanofibers from a viscoelastic fluid. Electrospinning can generate nanofibers with a number of secondary structures. Surface and/or interior of nanofibers can be functionalized with molecular species or nanoparticles during or after an electrospinning proce...